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

Systemtic Name: methyl 6-[1-(4-butan-2-ylphenyl)ethylcarbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[1-(4-sec-butylphenyl)ethylcarbamothioylamino]benzothiophene-2-carboxylate CAS Name: 6-[[[1-(4-butan-2-ylphenyl)ethylamino]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[1-(4-butan-2-ylphenyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[1-(4-sec-butylphenyl)ethylthiocarbamoylamino]benzothiophene-2-carboxylic acid methyl ester Formula: C23H25ClN2O2S2 MolecularWeight: 461.0398

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCC(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/C23H25ClN2O2S2/c1-5-13(2)15-6-8-16(9-7-15)14(3)25-23(29)26-17-10-11-18-19(12-17)30-21(20(18)24)22(27)28-4/h6-14H,5H2,1-4H3,(H2,25,26,29)