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
- Formal charge
- 0
- Complexity
- 334
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
Upstream & downstream products
Downstream products
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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