ISDA: 7U8H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LX6

IUPAC Name: 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2c(s1)CCCC2

InChI: InChI=1S/C8H10S/c1-2-4-8-7(3-1)5-6-9-8/h5-6H,1-4H2

InChI Key: CBKDCOKSXCTDAA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H10 N2 S

Molecular weight: 178.254

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
OpenEye OEToolkits	2.0.7	2-azanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c2CCCCc2sc1N
InChI	InChI	1.03	InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2
InChIKey	InChI	1.03	ADHVMGAFAKSNOM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1sc2CCCCc2c1C#N
SMILES	CACTVS	3.385	Nc1sc2CCCCc2c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CCc2c(c(c(s2)N)C#N)C1
SMILES	OpenEye OEToolkits	2.0.7	C1CCc2c(c(c(s2)N)C#N)C1

Chemical Database Mapping