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3-Thiophenecarboxylic acid, 2-[[(2,6-difluorophenyl)methyl](propoxycarbonyl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-, ethyl ester

HCID 178761963
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Basic informationNames & identifiersPropertiesChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
2591260-08-9
Standard SMILES
CCCOC(=O)N(Cc1c(F)cccc1F)c1sc(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)c1C(=O)OCC
InChIKey
AHJGTSYTQGNLHJ-UHFFFAOYSA-N
Molecular formula
C27H29F2N3O6S
Average molar mass
561.6 g/mol

Names & identifiers

Preferred name
3-Thiophenecarboxylic acid, 2-[[(2,6-difluorophenyl)methyl](propoxycarbonyl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-, ethyl ester
IUPAC
ethyl 2-[(2,6-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate
English name
3-Thiophenecarboxylic acid, 2-[[(2,6-difluorophenyl)methyl](propoxycarbonyl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-, ethyl ester
Molecular formula
C27H29F2N3O6S
Molecular weight
561.6

Names & synonyms

2591260-08-9G878083-Thiophenecarboxylic acid, 2-[[(2,6-difluorophenyl)methyl](propoxycarbonyl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-, ethyl esterETHYL 2-((2,6-DIFLUOROBENZYL)(PROPOXYCARBONYL)AMINO)-4-((DIMETHYLAMINO)METHYL)-5-(4-NITROPHENYL)THIOPHENE-3-CARBOXYLATEEthyl 2-[[(2,6-difluorophenyl)methyl](propoxycarbonyl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-thiophenecarboxylateRelugolix Impurity 61Relugolix Impurity 2023-Thiophenecarboxylic acid, 2-[[(2,6- difluorophenyl)methyl](propoxycarbonyl)amino] -4-3-Thiophenecarboxylic acid, 2-[[(2,6-difluorophenyl)methyl](propoxycarbonyl)amino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-, ethyl este

Database identifiers

CAS
2591260-08-9

Properties

Computed structural properties

XLogP
5.8
Topological polar surface area
133 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
10
Rotatable bonds
12
Heavy atoms
39
Formal charge
0
Complexity
816

Physicochemical properties

Boiling point
671.3 · 671.3±55.0 °C(Predicted)
Density
1.314 · 1.314±0.06 g/cm3(Predicted)
pka
7.75 · 7.75±0.28(Predicted)
InChIKey
AHJGTSYTQGNLHJ-UHFFFAOYSA-N
SMILES
C1(N(CC2=C(F)C=CC=C2F)C(OCCC)=O)SC(C2=CC=C([N+]([O-])=O)C=C2)=C(CN(C)C)C=1C(OCC)=O

Chemistry & industry

Suppliers35 total

江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
NANJING YINGWEN BIOTECHNOLOGY CO LTD+8613382787392 · [email protected]
江苏威凯尔医药科技有限公司025-58741518 13327700685 · [email protected]
安徽海康药业有限责任公司86-0556-5800026 17709662922 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
杭州云易国科生物科技有限公司18457506494 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
厦门海乐景生化有限公司0592-6688068 18106901346 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
湖北恒绿源科技有限公司027-88188016 18717196322 · [email protected]
浙江科聚生物医药有限公司19967494293 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
石家庄瑞田生化有限公司15831127780 · [email protected]
成都同创源医药科技有限公司028-83379370 13880556291 · [email protected]
深圳菲斯生物科技有限公司0755-4000505016 13380397412 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
上海万千化工有限公司18796480002 18796480002 · [email protected]
北京爱科姆科技有限公司17710328343 · [email protected]
天津希恩思生化科技有限公司400-6387771-6039 18920764717 · [email protected]
广州市桐晖药业有限公司020-66392521-118 18922260391 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
深圳市恒丰万达医药科技有限公司13986652530 · [email protected]
安庆新核源医药科技有限公司18915922978 15270619650 · [email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
青岛锐丰源化工有限公司15069072278 · [email protected]
广州安纳医药科技有限公司020-86211473 13925088720 · [email protected]
上海语锌医药科技有限公司15921286451; 15921286451 · [email protected]
ShenZhen H&D Pharmaceutical Technology Co., LTD+86-18627948422 · [email protected]
四川伊诺唯新生物医药有限公司13880361484 · [email protected]
江苏博思特化工科技有限公司87161895 15651337098 · [email protected]
深圳利斯康医药科技有限公司+86-0755-89396905 +86-18025329037 · [email protected]
Golden Pharma Co., Limited+86-18958062155 · [email protected]

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