ISDA: 9T21

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JS7

IUPAC Name: (6~{S})-6-thiophen-2-yl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1csc([C@H]2CCc3ccoc3C2)c1

InChI: InChI=1S/C12H12OS/c1-2-12(14-7-1)10-4-3-9-5-6-13-11(9)8-10/h1-2,5-7,10H,3-4,8H2/t10-/m0/s1

InChI Key: QDZGDYJDCSXRPT-JTQLQIEISA-N

Physiochemical Descriptor:

Formula: C13 H12 O3 S

Molecular weight: 248.298

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(6~{S})-6-thiophen-2-yl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H12O3S/c14-13(15)10-7-16-11-6-8(3-4-9(10)11)12-2-1-5-17-12/h1-2,5,7-8H,3-4,6H2,(H,14,15)/t8-/m0/s1
InChIKey	InChI	1.06	XWUYLTHPXLPPNC-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1coc2C[C@H](CCc12)c3sccc3
SMILES	CACTVS	3.385	OC(=O)c1coc2C[CH](CCc12)c3sccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(sc1)[C@H]2CCc3c(coc3C2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(sc1)C2CCc3c(coc3C2)C(=O)O