7-[2-oxidanylidene-5-(phenethylcarbamothioyloxymethyl)pyrrolidin-1-yl]hept-5-ynoic acid

Systemtic Name: 7-[2-oxidanylidene-5-(phenethylcarbamothioyloxymethyl)pyrrolidin-1-yl]hept-5-ynoic acid Openeye Name: 7-[2-oxo-5-(phenethylcarbamothioyloxymethyl)pyrrolidin-1-yl]hept-5-ynoic acid CAS Name: 7-[2-oxo-5-[[(phenethylamino)-sulfanylidenemethoxy]methyl]-1-pyrrolidinyl]-5-heptynoic acid IUPAC Name: 7-[2-oxo-5-(phenethylcarbamothioyloxymethyl)pyrrolidin-1-yl]hept-5-ynoic acid Traditional Name: 7-[2-keto-5-(phenethylthiocarbamoyloxymethyl)pyrrolidino]hept-5-ynoic acid Formula: C21H26N2O4S MolecularWeight: 402.50714

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)N(C1COC(=S)NCCC2=CC=CC=C2)CC#CCCCC(=O)O

Isomeric SMILES

C1CC(=O)N(C1COC(=S)NCCC2=CC=CC=C2)CC#CCCCC(=O)O

InChI

InChI=1S/C21H26N2O4S/c24-19-12-11-18(23(19)15-7-2-1-6-10-20(25)26)16-27-21(28)22-14-13-17-8-4-3-5-9-17/h3-5,8-9,18H,1,6,10-16H2,(H,22,28)(H,25,26)