methyl 2-[(4-acetamidophenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Systemtic Name: methyl 2-[(4-acetamidophenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: methyl 2-[(4-acetamidophenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[(4-acetamidoanilino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[(4-acetamidophenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-[(4-acetamidophenyl)thiocarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester Formula: C20H23N3O3S2 MolecularWeight: 417.54492

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=C(C3=C(S2)CCCCC3)C(=O)OC

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=C(C3=C(S2)CCCCC3)C(=O)OC

InChI

InChI=1S/C20H23N3O3S2/c1-12(24)21-13-8-10-14(11-9-13)22-20(27)23-18-17(19(25)26-2)15-6-4-3-5-7-16(15)28-18/h8-11H,3-7H2,1-2H3,(H,21,24)(H2,22,23,27)