methyl 3-chloranyl-6-(4-phenylbutan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-(4-phenylbutan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[(1-methyl-3-phenyl-propyl)carbamothioylamino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[(4-phenylbutan-2-ylamino)-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-(4-phenylbutan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[(1-methyl-3-phenyl-propyl)thiocarbamoylamino]benzothiophene-2-carboxylic acid methyl ester Formula: C21H21ClN2O2S2 MolecularWeight: 432.98664

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC1=CC=CC=C1)NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

Isomeric SMILES

CC(CCC1=CC=CC=C1)NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

InChI

InChI=1S/C21H21ClN2O2S2/c1-13(8-9-14-6-4-3-5-7-14)23-21(27)24-15-10-11-16-17(12-15)28-19(18(16)22)20(25)26-2/h3-7,10-13H,8-9H2,1-2H3,(H2,23,24,27)