methyl 2-[(2-phenylquinolin-4-yl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[(2-phenylquinolin-4-yl)carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[oxo-(2-phenyl-4-quinolinyl)methyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(2-phenylquinoline-4-carbonyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C27H23N3O3S2 MolecularWeight: 501.61982

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5

InChI

InChI=1S/C27H23N3O3S2/c1-33-26(32)23-18-12-6-8-14-22(18)35-25(23)30-27(34)29-24(31)19-15-21(16-9-3-2-4-10-16)28-20-13-7-5-11-17(19)20/h2-5,7,9-11,13,15H,6,8,12,14H2,1H3,(H2,29,30,31,34)