Basic information
- CAS
312940-61-7- Standard SMILES
O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccc(Cl)c1- InChIKey
ZIBNVGXCZYAFJE-UHFFFAOYSA-N- Molecular formula
- C16H14ClNO3S
- Average molar mass
- 335.8 g/mol
- Monoisotopic mass
- 335.0382922
Names & identifiers
- Preferred name
- 2-[(3-Chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
- IUPAC
- 2-[(3-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
- English name
- 2-[(3-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
- Molecular formula
- C16H14ClNO3S
- Molecular weight
- 335.81
Names & synonyms
2-[(3-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid312940-61-72-(3-CHLOROBENZAMIDO)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLIC ACIDOprea1_053530AE-848/34328024MLS001197320CHEMBL1407205REGID_for_CID_759999DTXSID201324378HMS2875D24STK744765AKOS003670986
Show more names
Benzo[b]thiophene-3-carboxylic acid, 2-[(3-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-
SMR000555249EU-0072128SR-01000438548SR-01000438548-12-(3-chlorobenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid2-{[(3-chlorophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Database identifiers
- CAS
312940-61-7- PubChem CID
- 759999
- DTXSID
DTXSID201324378- ChEMBL
CHEMBL1407205
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 94.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 447
Experimental & physicochemical properties
Solubility45.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 454.6 · 454.6±45.0 °C(Predicted)
- Density
- 1.465 · 1.465±0.06 g/cm3(Predicted)
- pka
- 4.43 · 4.43±0.20(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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