2,6-dimethyl-5-nitro-4-[2-(phenylmethyl)-3-sulfanyl-phenyl]-1,4-dihydropyridine-3-carboxylic acid

Systemtic Name: 2,6-dimethyl-5-nitro-4-[2-(phenylmethyl)-3-sulfanyl-phenyl]-1,4-dihydropyridine-3-carboxylic acid Openeye Name: 4-(2-benzyl-3-sulfanyl-phenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid CAS Name: 4-[3-mercapto-2-(phenylmethyl)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid IUPAC Name: 4-(2-benzyl-3-sulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid Traditional Name: 4-(2-benzyl-3-mercapto-phenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=C(C(=CC=C2)S)CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=C(C(=CC=C2)S)CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C21H20N2O4S/c1-12-18(21(24)25)19(20(23(26)27)13(2)22-12)15-9-6-10-17(28)16(15)11-14-7-4-3-5-8-14/h3-10,19,22,28H,11H2,1-2H3,(H,24,25)