methyl 3-chloranyl-6-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[2-(3,4-dimethoxyphenyl)ethylamino]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-(homoveratrylthiocarbamoylamino)benzothiophene-2-carboxylic acid methyl ester Formula: C21H21ClN2O4S2 MolecularWeight: 464.98544

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl)OC

InChI

InChI=1S/C21H21ClN2O4S2/c1-26-15-7-4-12(10-16(15)27-2)8-9-23-21(29)24-13-5-6-14-17(11-13)30-19(18(14)22)20(25)28-3/h4-7,10-11H,8-9H2,1-3H3,(H2,23,24,29)