5-methyl-4-oxo-2-(piperidin-1-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 252260
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: c12c(sc(c1C)C(=O)O)nc([nH]c2=O)CN1CCCCC1
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CN1CCCCC1
• InChI: InChI=1S/C14H17N3O3S/c1-8-10-12(18)15-9(7-17-5-3-2-4-6-17)16-13(10)21-11(8)14(19)20/h2-7H2,1H3,(H,19,20)(H,15,16,18)
• InChIKey: UTDOCZHAVKAXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-oxo-2-(piperidin-1-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-oxo-2-(piperidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 5-methyl-4-oxo-2-(piperidin-1-ylmethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD08444248
• PubChem SID: 164308170
• PubChem CID: 9350311

CALCULATED PROPERTIES

• Acid pKa: 2.7774363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8215245
• LogD (pH = 7.4): -1.6335428
• Log P: -0.7312388
• Molar Refractivity: 81.3081 cm^3
• Polarizability: 29.719173 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.67

Product Information

• Purity: 95%