ISDA: 9VUO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETT

IUPAC Name: 5-[[5-(dimethylamino)thiophen-2-yl]methyl]-N,N-dimethyl-thiophen-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1csc(Cc2cccs2)c1

InChI: InChI=1S/C9H8S2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6H,7H2

InChI Key: JZSRHKOFXIACDX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H18 N2 S2

Molecular weight: 266.425

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 8

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-[[5-(dimethylamino)thiophen-2-yl]methyl]-~{N},~{N}-dimethyl-thiophen-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H18N2S2/c1-14(2)12-7-5-10(16-12)9-11-6-8-13(17-11)15(3)4/h5-8H,9H2,1-4H3
InChIKey	InChI	1.06	REVNSEQJHIJNGX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1sc(Cc2sc(cc2)N(C)C)cc1
SMILES	CACTVS	3.385	CN(C)c1sc(Cc2sc(cc2)N(C)C)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(s1)Cc2ccc(s2)N(C)C
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(s1)Cc2ccc(s2)N(C)C

Chemical Database Mapping

Database	Reference ID
PubChem	60148937