methyl 3-chloranyl-6-[(2,6-diethylphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC=C1)CC)NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

Isomeric SMILES

CCC1=C(C(=CC=C1)CC)NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

InChI

InChI=1S/C21H21ClN2O2S2/c1-4-12-7-6-8-13(5-2)18(12)24-21(27)23-14-9-10-15-16(11-14)28-19(17(15)22)20(25)26-3/h6-11H,4-5H2,1-3H3,(H2,23,24,27)