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

• ChemBase ID: 234526
• Molecular Formular: C12H12N2OS2
• Molecular Mass: 264.36648
• Monoisotopic Mass: 264.03910501
• SMILES: c12c(nc(n(c1=O)CC=C)S)scc2C1CC1
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c(cs2)C1CC1
• InChI: InChI=1S/C12H12N2OS2/c1-2-5-14-11(15)9-8(7-3-4-7)6-17-10(9)13-12(14)16/h2,6-7H,1,3-5H2,(H,13,16)
• InChIKey: OFOSCDGBOIVOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06336981
• PubChem SID: 164290436
• PubChem CID: 2120078

CALCULATED PROPERTIES

• Acid pKa: 6.3597817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3923776
• LogD (pH = 7.4): 2.6183827
• Log P: 3.442999
• Molar Refractivity: 73.3719 cm^3
• Polarizability: 26.764847 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.858

Product Information

• Purity: 95%