3-amino-5-(furan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 249050
• Molecular Formular: C10H7N3O2S
• Molecular Mass: 233.24648
• Monoisotopic Mass: 233.02589748
• SMILES: c12c(csc2ncn(c1=O)N)c1occc1
• Canonical SMILES: Nn1cnc2c(c1=O)c(cs2)c1ccco1
• InChI: InChI=1S/C10H7N3O2S/c11-13-5-12-9-8(10(13)14)6(4-16-9)7-2-1-3-15-7/h1-5H,11H2
• InChIKey: WYCWMBNIYAEFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(furan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-amino-5-(2-furyl)thieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD03028426
• PubChem SID: 164304960
• PubChem CID: 711166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.081669
• LogD (pH = 7.4): 1.0821697
• Log P: 1.0821761
• Molar Refractivity: 61.1763 cm^3
• Polarizability: 22.947807 Å^3
• Polar Surface Area: 71.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.35

Product Information

• Purity: 95%