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

Systemtic Name: 3-[3-[6-azanyl-3,5-dicyano-4-(4-ethylphenyl)pyridin-2-yl]sulfanylpropanoylamino]-4-chloranyl-benzoic acid Openeye Name: 3-[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridyl]sulfanyl]propanoylamino]-4-chloro-benzoic acid CAS Name: 3-[[3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]thio]-1-oxopropyl]amino]-4-chlorobenzoic acid IUPAC Name: 3-[3-[6-amino-3,5-dicyano-4-(4-ethylphenyl)pyridin-2-yl]sulfanylpropanoylamino]-4-chlorobenzoic acid Traditional Name: 3-[3-[[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)SCCC(=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)SCCC(=O)NC3=C(C=CC(=C3)C(=O)O)Cl)N)C#N

InChI

InChI=1S/C25H20ClN5O3S/c1-2-14-3-5-15(6-4-14)22-17(12-27)23(29)31-24(18(22)13-28)35-10-9-21(32)30-20-11-16(25(33)34)7-8-19(20)26/h3-8,11H,2,9-10H2,1H3,(H2,29,31)(H,30,32)(H,33,34)