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

Systemtic Name: methyl 3-chloranyl-6-(4-phenylbutylcarbamothioylamino)-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-(4-phenylbutylcarbamothioylamino)benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[(4-phenylbutylamino)-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-(4-phenylbutylcarbamothioylamino)-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-(4-phenylbutylthiocarbamoylamino)benzothiophene-2-carboxylic acid methyl ester Formula: C21H21ClN2O2S2 MolecularWeight: 432.98664

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCCCCC3=CC=CC=C3)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCCCCC3=CC=CC=C3)Cl

InChI

InChI=1S/C21H21ClN2O2S2/c1-26-20(25)19-18(22)16-11-10-15(13-17(16)28-19)24-21(27)23-12-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3,(H2,23,24,27)