3-(3-methylbutyl)-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 232963
• Molecular Formular: C15H16N2OS3
• Molecular Mass: 336.49534
• Monoisotopic Mass: 336.04247614
• SMILES: c12c(nc(n(c1=O)CCC(C)C)S)scc2c1sccc1
• Canonical SMILES: CC(CCn1c(S)nc2c(c1=O)c(cs2)c1cccs1)C
• InChI: InChI=1S/C15H16N2OS3/c1-9(2)5-6-17-14(18)12-10(11-4-3-7-20-11)8-21-13(12)16-15(17)19/h3-4,7-9H,5-6H2,1-2H3,(H,16,19)
• InChIKey: JWSABAQZQJSWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutyl)-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(3-methylbutyl)-2-sulfanyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-mercapto-3-(3-methylbutyl)-5-thien-2-ylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD04632088
• PubChem SID: 164288873
• PubChem CID: 2412465

CALCULATED PROPERTIES

• Acid pKa: 6.4803815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9263673
• LogD (pH = 7.4): 4.2007713
• Log P: 4.9657574
• Molar Refractivity: 92.2689 cm^3
• Polarizability: 35.5688 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.878

Product Information

• Purity: 95%