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

Systemtic Name: methyl 3-chloranyl-6-(undecylcarbamothioylamino)-1-benzothiophene-2-carboxylate Openeye Name: methyl 3-chloro-6-(undecylcarbamothioylamino)benzothiophene-2-carboxylate CAS Name: 3-chloro-6-[[sulfanylidene-(undecylamino)methyl]amino]-1-benzothiophene-2-carboxylic acid methyl ester IUPAC Name: methyl 3-chloro-6-(undecylcarbamothioylamino)-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-(undecylthiocarbamoylamino)benzothiophene-2-carboxylic acid methyl ester Formula: C22H31ClN2O2S2 MolecularWeight: 455.07674

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCNC(=S)NC1=CC2=C(C=C1)C(=C(S2)C(=O)OC)Cl

Isomeric SMILES

CCCCCCCCCCCNC(=S)NC1=CC2=C(C=C1)C(=C(S2)C(=O)OC)Cl

InChI

InChI=1S/C22H31ClN2O2S2/c1-3-4-5-6-7-8-9-10-11-14-24-22(28)25-16-12-13-17-18(15-16)29-20(19(17)23)21(26)27-2/h12-13,15H,3-11,14H2,1-2H3,(H2,24,25,28)