3-[({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: 239207
• Molecular Formular: C14H16N2O3S2
• Molecular Mass: 324.41844
• Monoisotopic Mass: 324.06023438
• SMILES: c12c(c(=O)[nH]c(n1)CSCCC(=O)O)c1c(s2)CCCC1
• Canonical SMILES: OC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C14H16N2O3S2/c17-11(18)5-6-20-7-10-15-13(19)12-8-3-1-2-4-9(8)21-14(12)16-10/h1-7H2,(H,17,18)(H,15,16,19)
• InChIKey: XOKAFVKUROCSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({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: 3-[({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: 3-{[(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: MFCD06357877
• PubChem SID: 164295117
• PubChem CID: 2512650

CALCULATED PROPERTIES

• Acid pKa: 3.990736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9917819
• LogD (pH = 7.4): -0.6482822
• Log P: 2.3642948
• Molar Refractivity: 84.3893 cm^3
• Polarizability: 31.186684 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.916

Product Information

• Purity: 95%