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

Systemtic Name: methyl 6-[(4-butan-2-ylphenyl)carbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-[(4-sec-butylphenyl)carbamothioylamino]benzothiophene-2-carboxylate CAS Name: 6-[[(4-butan-2-ylanilino)-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[(4-butan-2-ylphenyl)carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-[(4-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=C(C=C1)NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

Isomeric SMILES

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

InChI

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