6-ethyl-3-(furan-2-ylmethyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 234066
• Molecular Formular: C13H12N2O2S2
• Molecular Mass: 292.37658
• Monoisotopic Mass: 292.03401963
• SMILES: n1(c(nc2c(c1=O)cc(s2)CC)S)Cc1occc1
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(c(n2)S)Cc1ccco1
• InChI: InChI=1S/C13H12N2O2S2/c1-2-9-6-10-11(19-9)14-13(18)15(12(10)16)7-8-4-3-5-17-8/h3-6H,2,7H2,1H3,(H,14,18)
• InChIKey: GZYGTPKLJVNLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-(furan-2-ylmethyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-3-(furan-2-ylmethyl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-ethyl-3-(2-furylmethyl)-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05263753
• PubChem SID: 164289976
• PubChem CID: 3819163

CALCULATED PROPERTIES

• Acid pKa: 6.161839
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7277935
• LogD (pH = 7.4): 2.894773
• Log P: 3.8056152
• Molar Refractivity: 78.4044 cm^3
• Polarizability: 28.703627 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.113

Product Information

• Purity: 95%