methyl 3-chloranyl-6-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[1-(4-isopropylphenyl)ethylcarbamothioylamino]benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[[1-(4-propan-2-ylphenyl)ethylamino]-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-(1-p-cumenylethylthiocarbamoylamino)benzothiophene-2-carboxylic acid methyl ester Formula: C22H23ClN2O2S2 MolecularWeight: 447.01322

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23ClN2O2S2/c1-12(2)14-5-7-15(8-6-14)13(3)24-22(28)25-16-9-10-17-18(11-16)29-20(19(17)23)21(26)27-4/h5-13H,1-4H3,(H2,24,25,28)