3-[({12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl}methyl)sulfanyl]propanoic acid

• ChemBase ID: 240303
• Molecular Formular: C13H14N2O3S2
• Molecular Mass: 310.39186
• Monoisotopic Mass: 310.04458432
• SMILES: c12c(c(=O)[nH]c(n1)CSCCC(=O)O)c1c(s2)CCC1
• Canonical SMILES: OC(=O)CCSCc1[nH]c(=O)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C13H14N2O3S2/c16-10(17)4-5-19-6-9-14-12(18)11-7-2-1-3-8(7)20-13(11)15-9/h1-6H2,(H,16,17)(H,14,15,18)
• InChIKey: MISVRHXYGDBZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-10-yl}methyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[({12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-10-yl}methyl)sulfanyl]propanoic acid
• Synonyms: 3-{[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)methyl]thio}propanoic acid

Database IDs

• MDL Number: MFCD06359532
• PubChem SID: 164296213
• PubChem CID: 2526740

CALCULATED PROPERTIES

• Acid pKa: 3.9898822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54658896
• LogD (pH = 7.4): -1.0932368
• Log P: 1.9209001
• Molar Refractivity: 79.7883 cm^3
• Polarizability: 29.362513 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%