3-[2-[6-azanyl-3,5-dicyano-4-(4-ethylphenyl)pyridin-2-yl]sulfanylpropanoylamino]-4-chloranyl-benzoic acid

Systemtic Name: 3-[2-[6-azanyl-3,5-dicyano-4-(4-ethylphenyl)pyridin-2-yl]sulfanylpropanoylamino]-4-chloranyl-benzoic acid Openeye Name: 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridyl]sulfanyl]propanoylamino]-4-chloro-benzoic acid CAS Name: 3-[[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]thio]-1-oxopropyl]amino]-4-chlorobenzoic acid IUPAC Name: 3-[2-[6-amino-3,5-dicyano-4-(4-ethylphenyl)pyridin-2-yl]sulfanylpropanoylamino]-4-chlorobenzoic acid Traditional Name: 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridyl]thio]propanoylamino]-4-chloro-benzoic acid Formula: C25H20ClN5O3S MolecularWeight: 505.976

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SC(C)C(=O)NC3=C(C=CC(=C3)C(=O)O)Cl)N)C#N

Isomeric SMILES

CCC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SC(C)C(=O)NC3=C(C=CC(=C3)C(=O)O)Cl)N)C#N

InChI

InChI=1S/C25H20ClN5O3S/c1-3-14-4-6-15(7-5-14)21-17(11-27)22(29)31-24(18(21)12-28)35-13(2)23(32)30-20-10-16(25(33)34)8-9-19(20)26/h4-10,13H,3H2,1-2H3,(H2,29,31)(H,30,32)(H,33,34)