ISDA: 7I9C

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B6L

IUPAC Name: (6R)-6-(3-bromothiophen-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-/m1/s1

InChI Key: QDZGDYJDCSXRPT-SNVBAGLBSA-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
ACDLabs	14.52	(6R)-6-(3-bromothiophen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
OpenEye OEToolkits	3.1.0.0	(6~{R})-6-(3-bromanylthiophen-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1ccsc1C1CCc2c(coc2C1)C(=O)O
InChI	InChI	1.06	InChI=1S/C13H11BrO3S/c14-10-3-4-18-12(10)7-1-2-8-9(13(15)16)6-17-11(8)5-7/h3-4,6-7H,1-2,5H2,(H,15,16)/t7-/m1/s1
InChIKey	InChI	1.06	ODWZISHFSUJAIN-SSDOTTSWSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1coc2C[C@@H](CCc12)c3sccc3Br
SMILES	CACTVS	3.385	OC(=O)c1coc2C[CH](CCc12)c3sccc3Br
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1csc(c1Br)[C@@H]2CCc3c(coc3C2)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1csc(c1Br)C2CCc3c(coc3C2)C(=O)O