methyl 3-chloranyl-6-(3,3-diphenylpropylcarbamothioylamino)-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-(3,3-diphenylpropylcarbamothioylamino)-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-(3,3-diphenylpropylcarbamothioylamino)benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[(3,3-diphenylpropylamino)-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-(3,3-diphenylpropylcarbamothioylamino)-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-(3,3-diphenylpropylthiocarbamoylamino)benzothiophene-2-carboxylic acid methyl ester Formula: C26H23ClN2O2S2 MolecularWeight: 495.05602

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCCC(C3=CC=CC=C3)C4=CC=CC=C4)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCCC(C3=CC=CC=C3)C4=CC=CC=C4)Cl

InChI

InChI=1S/C26H23ClN2O2S2/c1-31-25(30)24-23(27)21-13-12-19(16-22(21)33-24)29-26(32)28-15-14-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,16,20H,14-15H2,1H3,(H2,28,29,32)