3-Ethyl 2-[(2-carboxybenzoyl)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
Basic information
- CAS
60442-48-0- Standard SMILES
CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCCC2- InChIKey
QRKGNIKWFKAJHB-UHFFFAOYSA-N- Molecular formula
- C19H19NO5S
- Average molar mass
- 373.4 g/mol
- Monoisotopic mass
- 373.09839388
Names & identifiers
- Preferred name
- 3-Ethyl 2-[(2-carboxybenzoyl)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
- IUPAC
- 2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acid
Names & synonyms
60442-48-03-Ethyl 2-[(2-carboxybenzoyl)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate3-Ethyl 2-((2-carboxybenzoyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylateRefChem:2790632-({[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)benzoic acid2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}benzoic acid2-((3-(ethoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)carbamoyl)benzoic acid2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoic acidChemDiv3_000505Oprea1_085927Oprea1_810000CBDivE_004104
Show more names
MLS001209835CHEMBL1891503DTXSID401127887HMS1474G21HMS2849F13STK395582AKOS000279285SMR000505103
Database identifiers
- CAS
60442-48-0- PubChem CID
- 1067752
- DTXSID
DTXSID401127887- ChEMBL
CHEMBL1891503
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 554
Experimental & physicochemical properties
Solubility41.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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