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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=CC=C1NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

Isomeric SMILES

CCCCC1=CC=CC=C1NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

InChI

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