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

Systemtic Name: methyl 6-[(2-butan-2-ylphenyl)carbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[(2-sec-butylphenyl)carbamothioylamino]benzothiophene-2-carboxylate CAS Name: 6-[[(2-butan-2-ylanilino)-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[(2-butan-2-ylphenyl)carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[(2-sec-butylphenyl)thiocarbamoylamino]benzothiophene-2-carboxylic acid methyl ester Formula: C21H21ClN2O2S2 MolecularWeight: 432.98664

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=CC=C1NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

Isomeric SMILES

CCC(C)C1=CC=CC=C1NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

InChI

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