methyl 3-chloranyl-6-[1-(4-methylphenyl)propylcarbamothioylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-[1-(4-methylphenyl)propylcarbamothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[1-(p-tolyl)propylcarbamothioylamino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[1-(4-methylphenyl)propylamino]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[1-(4-methylphenyl)propylcarbamothioylamino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[1-(p-tolyl)propylthiocarbamoylamino]benzothiophene-2-carboxylic acid methyl ester Formula: C21H21ClN2O2S2 MolecularWeight: 432.98664

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=C(C=C1)C)NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

Isomeric SMILES

CCC(C1=CC=C(C=C1)C)NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

InChI

InChI=1S/C21H21ClN2O2S2/c1-4-16(13-7-5-12(2)6-8-13)24-21(27)23-14-9-10-15-17(11-14)28-19(18(15)22)20(25)26-3/h5-11,16H,4H2,1-3H3,(H2,23,24,27)