3-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}propanoic acid

• ChemBase ID: 245498
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: c12c(nc([nH]c1=O)CCC(=O)O)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)[nH]c(n1)CCC(=O)O
• InChI: InChI=1S/C14H16N2O3S/c1-7-2-3-8-9(6-7)20-14-12(8)13(19)15-10(16-14)4-5-11(17)18/h7H,2-6H2,1H3,(H,17,18)(H,15,16,19)
• InChIKey: VDFFHFONVBJIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}propanoic acid
• IUPAC Traditional name: 3-{11-methyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}propanoic acid
• Synonyms: 3-(7-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD02720756
• PubChem SID: 164301408
• PubChem CID: 4095239

CALCULATED PROPERTIES

• Acid pKa: 4.0886545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94848335
• LogD (pH = 7.4): -0.7161194
• Log P: 2.1043859
• Molar Refractivity: 76.5178 cm^3
• Polarizability: 28.119658 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%