ISDA: 9RN5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JR3

IUPAC Name: (6S)-6-(4-bromanylthiophen-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 H11 Br O3 S

Molecular weight: 327.194

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 18

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H11BrO3S/c14-8-4-12(18-6-8)7-1-2-9-10(13(15)16)5-17-11(9)3-7/h4-7H,1-3H2,(H,15,16)
InChIKey	InChI	1.06	AWIGMHQXEGDTFR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1coc2C[C@H](CCc12)c3scc(Br)c3
SMILES	CACTVS	3.385	OC(=O)c1coc2C[CH](CCc12)c3scc(Br)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(csc1[C@H]2CCc3c(coc3C2)C(=O)O)Br
SMILES	OpenEye OEToolkits	2.0.7	c1c(csc1C2CCc3c(coc3C2)C(=O)O)Br