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

Systemtic Name: 3-[3-[6-azanyl-3,5-dicyano-4-(4-propan-2-ylphenyl)pyridin-2-yl]sulfanylpropanoylamino]-4-chloranyl-benzoic acid Openeye Name: 3-[3-[[6-amino-3,5-dicyano-4-(4-isopropylphenyl)-2-pyridyl]sulfanyl]propanoylamino]-4-chloro-benzoic acid CAS Name: 3-[[3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]thio]-1-oxopropyl]amino]-4-chlorobenzoic acid IUPAC Name: 3-[3-[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)pyridin-2-yl]sulfanylpropanoylamino]-4-chlorobenzoic acid Traditional Name: 3-[3-[(6-amino-3,5-dicyano-4-p-cumenyl-2-pyridyl)thio]propanoylamino]-4-chloro-benzoic acid Formula: C26H22ClN5O3S MolecularWeight: 520.00258

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H22ClN5O3S/c1-14(2)15-3-5-16(6-4-15)23-18(12-28)24(30)32-25(19(23)13-29)36-10-9-22(33)31-21-11-17(26(34)35)7-8-20(21)27/h3-8,11,14H,9-10H2,1-2H3,(H2,30,32)(H,31,33)(H,34,35)