[2-[(3-aminocarbonylthiophen-2-yl)amino]-2-oxidanylidene-ethyl] 12-oxidanylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

Systemtic Name: [2-[(3-aminocarbonylthiophen-2-yl)amino]-2-oxidanylidene-ethyl] 12-oxidanylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate Openeye Name: [2-[(3-carbamoyl-2-thienyl)amino]-2-oxo-ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate CAS Name: 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid [2-[(3-carbamoyl-2-thiophenyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate Traditional Name: 12-keto-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylic acid [2-[(3-carbamoyl-2-thienyl)amino]-2-keto-ethyl] ester Formula: C21H20N4O5S MolecularWeight: 440.4723

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=NC3=C(C=CC(=C3)C(=O)OCC(=O)NC4=C(C=CS4)C(=O)N)C(=O)N2CC1

Isomeric SMILES

C1CCC2=NC3=C(C=CC(=C3)C(=O)OCC(=O)NC4=C(C=CS4)C(=O)N)C(=O)N2CC1

InChI

InChI=1S/C21H20N4O5S/c22-18(27)14-7-9-31-19(14)24-17(26)11-30-21(29)12-5-6-13-15(10-12)23-16-4-2-1-3-8-25(16)20(13)28/h5-7,9-10H,1-4,8,11H2,(H2,22,27)(H,24,26)