2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester

HCID 98682CAS 5919-29-9

Basic information

Standard SMILES
CCOC(=O)c1c(NC(C)=O)sc2c1CCCC2
InChIKey
MYGDFSFTVVUJHF-UHFFFAOYSA-N
Molecular formula
C13H17NO3S
Average molar mass
267.35 g/mol
Monoisotopic mass
267.09291458

Names & identifiers

Preferred name
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
IUPAC
ethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
English name
Ethyl 2-acetamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
Molecular formula
C13H17NO3S
Molecular weight
267.34

Names & synonyms

5919-29-9Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(acetylamino)-, ethyl esterDTXSID40207930RefChem:1062090DTXCID901304212-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl esterethyl 2-(acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateethyl 2-acetamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylateMFCD00087275ethyl 2-acetamido-4,5,6,7-tetrahydrobenzothiophene-3-carboxylateethyl 2-(acetylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
Show more names
AKOS 92571AURORA 1160IFLAB-BB F0863-0548TIMTEC-BB SBB0010412-acetamido-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester2-ACETYLAMINO-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
benzo[b]thiophene-3-carboxylic acid, 2-(acetylamino)-4,5,6,7-tetrahydro-, ethyl esterBRN 1318072ETHYL 2-ACETAMIDO-4,5,6,7-TETRAHYDROBENZO(B)THIOPHENE-3-CARBOXYLATEMYGDFSFTVVUJHF-UHFFFAOYSA-NNSC158556Maybridge1_003576Ethyl 4,5,6,7-tetrahydro-2-(acetylamino)benzo(b)thiophene-3-carboxylateETHYL2-ACETAMIDO-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE

Database identifiers

CAS
5919-29-9
PubChem CID
98682
DTXSID
DTXSID40207930
Nikkaji
J308.066H

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
83.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
18

Physicochemical properties

Melting point
119 · 119-120 °C
Boiling point
492.9 · 492.9±45.0 °C(Predicted)
Density
1.253 · 1.253±0.06 g/cm3(Predicted)
pka
14.33 · 14.33±0.20(Predicted)
EWG's Food Scores
1 · 1
HazardClass
IRRITANT

Safety & regulation

Safety data

hazard_class
IRRITANT

Chemistry & industry

Suppliers3 total

常州捷展化工技术有限公司15861130028 · [email protected]
常州捷展化工技术有限公司15861130028 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]

Related reactions

8 records

Linked notes

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