methyl 2-[(4-acetamidophenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[(4-acetamidophenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[(4-acetamidophenyl)carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[(4-acetamidoanilino)-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-acetamidophenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[(4-acetamidophenyl)thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C19H21N3O3S2 MolecularWeight: 403.51834

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=C(C3=C(S2)CCCC3)C(=O)OC

InChI

InChI=1S/C19H21N3O3S2/c1-11(23)20-12-7-9-13(10-8-12)21-19(26)22-17-16(18(24)25-2)14-5-3-4-6-15(14)27-17/h7-10H,3-6H2,1-2H3,(H,20,23)(H2,21,22,26)