methyl 3-chloranyl-6-(3-phenylpropylcarbamothioylamino)-1-benzothiophene-2-carboxylate

Systemtic Name: methyl 3-chloranyl-6-(3-phenylpropylcarbamothioylamino)-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-(3-phenylpropylcarbamothioylamino)benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[(3-phenylpropylamino)-sulfanylidenemethyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-(3-phenylpropylcarbamothioylamino)-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-(3-phenylpropylthiocarbamoylamino)benzothiophene-2-carboxylic acid methyl ester Formula: C20H19ClN2O2S2 MolecularWeight: 418.96006

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCCCC3=CC=CC=C3)Cl

Isomeric SMILES

COC(=O)C1=C(C2=C(S1)C=C(C=C2)NC(=S)NCCCC3=CC=CC=C3)Cl

InChI

InChI=1S/C20H19ClN2O2S2/c1-25-19(24)18-17(21)15-10-9-14(12-16(15)27-18)23-20(26)22-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H2,22,23,26)