5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 234733
• Molecular Formular: C19H13ClN2O2S2
• Molecular Mass: 400.90172
• Monoisotopic Mass: 400.01069735
• SMILES: n1(c(nc2c(c1=O)c(cs2)c1c(Cl)cccc1)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(S)nc2c(c1=O)c(cs2)c1ccccc1Cl
• InChI: InChI=1S/C19H13ClN2O2S2/c1-24-15-9-5-4-8-14(15)22-18(23)16-12(10-26-17(16)21-19(22)25)11-6-2-3-7-13(11)20/h2-10H,1H3,(H,21,25)
• InChIKey: XNLSBZKXGJYEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-(2-chlorophenyl)-2-mercapto-3-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05263747
• PubChem SID: 164290643
• PubChem CID: 5016326

CALCULATED PROPERTIES

• Acid pKa: 5.8018403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.52162
• LogD (pH = 7.4): 4.658778
• Log P: 5.682023
• Molar Refractivity: 108.0024 cm^3
• Polarizability: 41.867664 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.891

Product Information

• Purity: 95%