4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid

• ChemBase ID: 233487
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c12c(nc3n(c1=O)CCCCC3)sc(c2C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C13H14N2O3S/c1-7-9-11(19-10(7)13(17)18)14-8-5-3-2-4-6-15(8)12(9)16/h2-6H2,1H3,(H,17,18)
• InChIKey: FZIUJIIOLSRWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.0^3,^7]tetradeca-3(7),4,8-triene-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.0^3,^7]tetradeca-3(7),4,8-triene-5-carboxylic acid
• Synonyms: 3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04621492
• PubChem SID: 164289397
• PubChem CID: 2393539

CALCULATED PROPERTIES

• Acid pKa: 3.180986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.038828753
• LogD (pH = 7.4): -1.0907031
• Log P: 2.090597
• Molar Refractivity: 72.7311 cm^3
• Polarizability: 26.366741 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 2.157

Product Information

• Purity: 95%