methyl 3-chloranyl-6-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[1-(2,5-dimethylphenyl)ethylamino]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[1-(2,5-dimethylphenyl)ethylthiocarbamoylamino]benzothiophene-2-carboxylic acid methyl ester Formula: C21H21ClN2O2S2 MolecularWeight: 432.98664

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C(C)NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

Isomeric SMILES

CC1=CC(=C(C=C1)C)C(C)NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

InChI

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