S-[4-oxidanylidene-3-[(phenethylcarbamoylamino)methyl]-4-(pyridin-3-ylamino)butyl] ethanethioate

Systemtic Name: S-[4-oxidanylidene-3-[(phenethylcarbamoylamino)methyl]-4-(pyridin-3-ylamino)butyl] ethanethioate Openeye Name: S-[4-oxo-3-[(phenethylcarbamoylamino)methyl]-4-(3-pyridylamino)butyl] ethanethioate CAS Name: ethanethioic acid S-[4-oxo-3-[[[oxo-(phenethylamino)methyl]amino]methyl]-4-(3-pyridinylamino)butyl] ester IUPAC Name: S-[4-oxo-3-[(phenethylcarbamoylamino)methyl]-4-(pyridin-3-ylamino)butyl] ethanethioate Traditional Name: ethanethioic acid S-[4-keto-3-[(phenethylcarbamoylamino)methyl]-4-(3-pyridylamino)butyl] ester Formula: C21H26N4O3S MolecularWeight: 414.52114

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC(CNC(=O)NCCC1=CC=CC=C1)C(=O)NC2=CN=CC=C2

Isomeric SMILES

CC(=O)SCCC(CNC(=O)NCCC1=CC=CC=C1)C(=O)NC2=CN=CC=C2

InChI

InChI=1S/C21H26N4O3S/c1-16(26)29-13-10-18(20(27)25-19-8-5-11-22-15-19)14-24-21(28)23-12-9-17-6-3-2-4-7-17/h2-8,11,15,18H,9-10,12-14H2,1H3,(H,25,27)(H2,23,24,28)