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

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

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC(=S)NC2=CC3=C(C=C2)C(=C(S3)C(=O)OC)Cl

InChI

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