5-methyl-4-sulfanylidene-1H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 251520
• Molecular Formular: C8H6N2O2S2
• Molecular Mass: 226.27544
• Monoisotopic Mass: 225.98706944
• SMILES: c12c(sc(c1C)C(=O)O)[nH]cnc2=S
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=S)nc[nH]2
• InChI: InChI=1S/C8H6N2O2S2/c1-3-4-6(13)9-2-10-7(4)14-5(3)8(11)12/h2H,1H3,(H,11,12)(H,9,10,13)
• InChIKey: OBXBUTPDWFATHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-sulfanylidene-1H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 5-methyl-4-sulfanylidene-1H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD11908472
• PubChem SID: 164307430
• PubChem CID: 39146803

CALCULATED PROPERTIES

• Acid pKa: 3.9368072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16186495
• LogD (pH = 7.4): -1.4620966
• Log P: 1.7321038
• Molar Refractivity: 58.8041 cm^3
• Polarizability: 21.411825 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 0.207

Product Information

• Purity: 95%