ISDA: 9IDK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I29

IUPAC Name: 5,6-dihydro-4~{H}-cyclopenta[b]thiophen-2-ylmethanamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2c(s1)CCC2

InChI: InChI=1S/C7H8S/c1-2-6-4-5-8-7(6)3-1/h4-5H,1-3H2

InChI Key: IRPQLEYYDURDBA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H11 N S

Molecular weight: 153.245

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5,6-dihydro-4~{H}-cyclopenta[b]thiophen-2-ylmethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H11NS/c9-5-7-4-6-2-1-3-8(6)10-7/h4H,1-3,5,9H2
InChIKey	InChI	1.06	JFWMSCGNMHKOHT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1sc2CCCc2c1
SMILES	CACTVS	3.385	NCc1sc2CCCc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c2c(sc1CN)CCC2
SMILES	OpenEye OEToolkits	2.0.7	c1c2c(sc1CN)CCC2

Chemical Database Mapping

Database	Reference ID
PubChem	24688589
ZINC	ZINC000019414556