2-[({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}methyl)sulfanyl]propanoic acid

• ChemBase ID: 234120
• Molecular Formular: C14H16N2O3S2
• Molecular Mass: 324.41844
• Monoisotopic Mass: 324.06023438
• SMILES: c12c(c(=O)[nH]c(n1)CSC(C(=O)O)C)c1c(s2)CCCC1
• Canonical SMILES: OC(=O)C(SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C
• InChI: InChI=1S/C14H16N2O3S2/c1-7(14(18)19)20-6-10-15-12(17)11-8-4-2-3-5-9(8)21-13(11)16-10/h7H,2-6H2,1H3,(H,18,19)(H,15,16,17)
• InChIKey: MIHKCDODXVZNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}methyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}methyl)sulfanyl]propanoic acid
• Synonyms: 2-{[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]thio}propanoic acid

Database IDs

• MDL Number: MFCD05263740
• PubChem SID: 164290030
• PubChem CID: 4983519

CALCULATED PROPERTIES

• Acid pKa: 3.796549
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9125939
• LogD (pH = 7.4): -0.6280049
• Log P: 2.4407582
• Molar Refractivity: 84.2822 cm^3
• Polarizability: 31.19062 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.116

Product Information

• Purity: 95%