2,6-dimethyl-3-nitro-4-(2-phenylmethoxyphenyl)-5-(2-sulfanylpentan-2-yloxycarbonyl)-4H-pyridine-1-carboxylic acid

Systemtic Name: 2,6-dimethyl-3-nitro-4-(2-phenylmethoxyphenyl)-5-(2-sulfanylpentan-2-yloxycarbonyl)-4H-pyridine-1-carboxylic acid Openeye Name: 4-(2-benzyloxyphenyl)-2,6-dimethyl-3-(1-methyl-1-sulfanyl-butoxy)carbonyl-5-nitro-4H-pyridine-1-carboxylic acid CAS Name: 3-[2-mercaptopentan-2-yloxy(oxo)methyl]-2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-4H-pyridine-1-carboxylic acid IUPAC Name: 2,6-dimethyl-3-nitro-4-(2-phenylmethoxyphenyl)-5-(2-sulfanylpentan-2-yloxycarbonyl)-4H-pyridine-1-carboxylic acid Traditional Name: 4-(2-benzoxyphenyl)-3-(1-mercapto-1-methyl-butoxy)carbonyl-2,6-dimethyl-5-nitro-4H-pyridine-1-carboxylic acid Formula: C27H30N2O7S MolecularWeight: 526.6013

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(C)(OC(=O)C1=C(N(C(=C(C1C2=CC=CC=C2OCC3=CC=CC=C3)[N+](=O)[O-])C)C(=O)O)C)S

Isomeric SMILES

CCCC(C)(OC(=O)C1=C(N(C(=C(C1C2=CC=CC=C2OCC3=CC=CC=C3)[N+](=O)[O-])C)C(=O)O)C)S

InChI

InChI=1S/C27H30N2O7S/c1-5-15-27(4,37)36-25(30)22-17(2)28(26(31)32)18(3)24(29(33)34)23(22)20-13-9-10-14-21(20)35-16-19-11-7-6-8-12-19/h6-14,23,37H,5,15-16H2,1-4H3,(H,31,32)