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

Systemtic Name: ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[(3-acetamidoanilino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-[(3-acetamidophenyl)thiocarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester Formula: C21H25N3O3S2 MolecularWeight: 431.5715

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=CC=CC(=C3)NC(=O)C

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NC3=CC=CC(=C3)NC(=O)C

InChI

InChI=1S/C21H25N3O3S2/c1-3-27-20(26)18-16-10-5-4-6-11-17(16)29-19(18)24-21(28)23-15-9-7-8-14(12-15)22-13(2)25/h7-9,12H,3-6,10-11H2,1-2H3,(H,22,25)(H2,23,24,28)