2,6-dimethyl-5-[3-(thiophen-2-yl)prop-2-enoyl]pyridine-3-carbonitrile

• ChemBase ID: 78628
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: n1c(c(cc(c1C)C(=O)/C=C/c1cccs1)C#N)C
• Canonical SMILES: N#Cc1cc(C(=O)/C=C/c2cccs2)c(nc1C)C
• InChI: InChI=1S/C15H12N2OS/c1-10-12(9-16)8-14(11(2)17-10)15(18)6-5-13-4-3-7-19-13/h3-8H,1-2H3
• InChIKey: OHWPKKPGKFOKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-[3-(thiophen-2-yl)prop-2-enoyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2,6-dimethyl-5-[3-(thiophen-2-yl)prop-2-enoyl]pyridine-3-carbonitrile
• Synonyms: 2,6-dimethyl-5-[3-(2-thienyl)allanoyl]nicotinonitrile

Database IDs

• MDL Number: MFCD01313717
• PubChem SID: 162043391
• PubChem CID: 5708416

CALCULATED PROPERTIES

• Acid pKa: 15.299975
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7042663
• LogD (pH = 7.4): 2.7043695
• Log P: 2.7043707
• Molar Refractivity: 76.5146 cm^3
• Polarizability: 28.449038 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true