S-[[3-aminocarbonyl-4-azanyl-5-(3-phenylpropanoyl)pyridin-2-yl]methyl] benzenecarbothioate

Systemtic Name: S-[[3-aminocarbonyl-4-azanyl-5-(3-phenylpropanoyl)pyridin-2-yl]methyl] benzenecarbothioate Openeye Name: S-[[4-amino-3-carbamoyl-5-(3-phenylpropanoyl)-2-pyridyl]methyl] benzenecarbothioate CAS Name: benzenecarbothioic acid S-[[4-amino-3-carbamoyl-5-(1-oxo-3-phenylpropyl)-2-pyridinyl]methyl] ester IUPAC Name: S-[[4-amino-3-carbamoyl-5-(3-phenylpropanoyl)pyridin-2-yl]methyl] benzenecarbothioate Traditional Name: thiobenzoic acid S-[(4-amino-3-carbamoyl-5-hydrocinnamoyl-2-pyridyl)methyl] ester Formula: C23H21N3O3S MolecularWeight: 419.49614

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC(=O)C2=CN=C(C(=C2N)C(=O)N)CSC(=O)C3=CC=CC=C3

Isomeric SMILES

C1=CC=C(C=C1)CCC(=O)C2=CN=C(C(=C2N)C(=O)N)CSC(=O)C3=CC=CC=C3

InChI

InChI=1S/C23H21N3O3S/c24-21-17(19(27)12-11-15-7-3-1-4-8-15)13-26-18(20(21)22(25)28)14-30-23(29)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H2,24,26)(H2,25,28)