ISDA: 5ORZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A6W

IUPAC Name: methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1csc(-c2cccs2)c1

InChI: InChI=1S/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H

InChI Key: OHZAHWOAMVVGEL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H9 N O2 S2

Molecular weight: 239.314

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C10H9NO2S2/c1-13-10(12)9-6(11)5-8(15-9)7-3-2-4-14-7/h2-5H,11H2,1H3
InChIKey	InChI	1.03	CFHYAXQWEYGRTM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1sc(cc1N)c2sccc2
SMILES	CACTVS	3.385	COC(=O)c1sc(cc1N)c2sccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(s1)c2cccs2)N
SMILES	OpenEye OEToolkits	2.0.6	COC(=O)c1c(cc(s1)c2cccs2)N

Chemical Database Mapping