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

Systemtic Name: methyl 6-[(4-butoxycarbonylphenyl)carbamothioylamino]-3-chloranyl-1-benzothiophene-2-carboxylate Openeye Name: methyl 6-[(4-butoxycarbonylphenyl)carbamothioylamino]-3-chloro-benzothiophene-2-carboxylate CAS Name: 6-[[[4-[butoxy(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-3-chloro-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 6-[(4-butoxycarbonylphenyl)carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate Traditional Name: 6-[(4-butoxycarbonylphenyl)thiocarbamoylamino]-3-chloro-benzothiophene-2-carboxylic acid methyl ester Formula: C22H21ClN2O4S2 MolecularWeight: 476.99614

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21ClN2O4S2/c1-3-4-11-29-20(26)13-5-7-14(8-6-13)24-22(30)25-15-9-10-16-17(12-15)31-19(18(16)23)21(27)28-2/h5-10,12H,3-4,11H2,1-2H3,(H2,24,25,30)