ISDA: 9W4L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EU9

IUPAC Name: ~{N}-[2-[[2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]amino]-2-oxidanylidene-ethyl]furan-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CNC(=O)c1ccco1)Nc1csc(-c2nccs2)c1

InChI: InChI=1S/C14H11N3O3S2/c18-12(7-16-13(19)10-2-1-4-20-10)17-9-6-11(22-8-9)14-15-3-5-21-14/h1-6,8H,7H2,(H,16,19)(H,17,18)

InChI Key: LUUGSSQZIJFUDK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 N3 O3 S2

Molecular weight: 361.439

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[2-[[2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophen-3-yl]amino]-2-oxidanylidene-ethyl]furan-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H15N3O3S2/c1-9-8-23-16(18-9)13-6-11(10(2)24-13)19-14(20)7-17-15(21)12-4-3-5-22-12/h3-6,8H,7H2,1-2H3,(H,17,21)(H,19,20)
InChIKey	InChI	1.06	TZKYPEPWBXNTPX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(cc1NC(=O)CNC(=O)c2occc2)c3scc(C)n3
SMILES	CACTVS	3.385	Cc1sc(cc1NC(=O)CNC(=O)c2occc2)c3scc(C)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1csc(n1)c2cc(c(s2)C)NC(=O)CNC(=O)c3ccco3
SMILES	OpenEye OEToolkits	2.0.7	Cc1csc(n1)c2cc(c(s2)C)NC(=O)CNC(=O)c3ccco3