(1S,9R)-11-({4-oxo-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 227729
• Molecular Formular: C24H22N4O2S
• Molecular Mass: 430.52208
• Monoisotopic Mass: 430.14634696
• SMILES: c12c(c(=O)[nH]c(n1)CN1C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C1)cc(s2)c1ccccc1
• Canonical SMILES: O=c1[nH]c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)nc2c1cc(s2)c1ccccc1
• InChI: InChI=1S/C24H22N4O2S/c29-22-8-4-7-19-17-9-15(12-28(19)22)11-27(13-17)14-21-25-23(30)18-10-20(31-24(18)26-21)16-5-2-1-3-6-16/h1-8,10,15,17H,9,11-14H2,(H,25,26,30)
• InChIKey: OEAJDEQUUFMIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-({4-oxo-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-({4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283639
• PubChem CID: 71754850

CALCULATED PROPERTIES

• Acid pKa: 9.301708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3558376
• LogD (pH = 7.4): 2.1329026
• Log P: 2.1683333
• Molar Refractivity: 124.2398 cm^3
• Polarizability: 46.775375 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds