Structural Complex
Chemical ID: KZ2
IUPAC Name: 1-benzothiophene-7-carboxylic acid
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2sccc2c1
InChI: InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
InChI Key: FCEHBMOGCRZNNI-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C9 H6 O2 S
Molecular weight: 178.208
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 1
Heavy Atoms: 12
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-benzothiophene-7-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C9H6O2S/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5H,(H,10,11)
InChIKey InChI 1.03 LJPSRTWIAXVPIS-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1cccc2ccsc12
SMILES CACTVS 3.385 OC(=O)c1cccc2ccsc12
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc2ccsc2c(c1)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc2ccsc2c(c1)C(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 14235073
SureChEMBL 1476003
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