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4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-1-methyl-N-(1H-pyrrol-2-ylsulfonyl)-

HCID 3076799
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Basic information

CAS
132418-62-3
Standard SMILES
Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)CCN(C(=S)NS(=O)(=O)c1ccc[nH]1)C3
InChIKey
ZHYQLYYBVSIJCC-UHFFFAOYSA-N
Molecular formula
C23H20ClN7O2S3
Average molar mass
558.1 g/mol
Monoisotopic mass
557.0529141

Names & identifiers

Preferred name
4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-1-methyl-N-(1H-pyrrol-2-ylsulfonyl)-
IUPAC
9-(2-chlorophenyl)-3-methyl-N-(1H-pyrrol-2-ylsulfonyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

Names & synonyms

132418-62-34H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8H)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-1-methyl-N-(1H-pyrrol-2-ylsulfonyl)-DTXSID30157576RefChem:297815DTXCID7080067SCHEMBL90799516-(2-Chlorophenyl)-1-methyl-N-(1H-pyrrole-2-sulfonyl)-7,10-dihydro-4H-pyrido[4',3':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-9(8H)-carbothioamide

Database identifiers

CAS
132418-62-3
PubChem CID
3076799
DTXSID
DTXSID30157576

Properties

Computed structural properties

XLogP
3.3
Topological polar surface area
177 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
7
Rotatable bonds
3
Heavy atoms
36
Formal charge
0
Complexity
995

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