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

• ChemBase ID: 232998
• Molecular Formular: C13H14N2O3S2
• Molecular Mass: 310.39186
• Monoisotopic Mass: 310.04458432
• SMILES: c12c(c(=O)[nH]c(n1)CSCC(=O)O)c1c(s2)CCCC1
• Canonical SMILES: OC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C13H14N2O3S2/c16-10(17)6-19-5-9-14-12(18)11-7-3-1-2-4-8(7)20-13(11)15-9/h1-6H2,(H,16,17)(H,14,15,18)
• InChIKey: LEPVNFQTWXVSFW-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]acetic acid
• IUPAC Traditional name: [({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}methyl)sulfanyl]acetic acid
• Synonyms: {[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD04632029
• PubChem SID: 164288908
• PubChem CID: 2412306

CALCULATED PROPERTIES

• Acid pKa: 3.7306688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28147614
• LogD (pH = 7.4): -1.2241446
• Log P: 1.8834393
• Molar Refractivity: 79.7883 cm^3
• Polarizability: 29.365484 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.587

Product Information

• Purity: 95%