5-(furan-2-yl)-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 118891
• Molecular Formular: C13H10N2O2S2
• Molecular Mass: 290.3607
• Monoisotopic Mass: 290.01836957
• SMILES: c12c(nc(n(c1=O)CC=C)S)scc2c1occc1
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c(cs2)c1ccco1
• InChI: InChI=1S/C13H10N2O2S2/c1-2-5-15-12(16)10-8(9-4-3-6-17-9)7-19-11(10)14-13(15)18/h2-4,6-7H,1,5H2,(H,14,18)
• InChIKey: PCHZXOFZULITOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(furan-2-yl)-3-(prop-2-en-1-yl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-allyl-5-(2-furyl)-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one; 3-Allyl-5-furan-2-yl-2-mercapto-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD01917820; MFCD03655863
• PubChem SID: 162102579
• PubChem CID: 764734

CALCULATED PROPERTIES

• Acid pKa: 6.2400584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3026664
• LogD (pH = 7.4): 2.490016
• Log P: 3.3691878
• Molar Refractivity: 78.5104 cm^3
• Polarizability: 29.866138 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.7
• Hydrophobicity(logP): 3.189

Product Information

• Purity: 95%; 95+%