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

• ChemBase ID: 232844
• Molecular Formular: C13H10N2OS3
• Molecular Mass: 306.4263
• Monoisotopic Mass: 305.99552595
• SMILES: c12c(nc(n(c1=O)CC=C)S)scc2c1sccc1
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c(cs2)c1cccs1
• InChI: InChI=1S/C13H10N2OS3/c1-2-5-15-12(16)10-8(9-4-3-6-18-9)7-19-11(10)14-13(15)17/h2-4,6-7H,1,5H2,(H,14,17)
• InChIKey: RWZJMNXCCWGBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-2-sulfanyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-allyl-2-mercapto-5-thien-2-ylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD03794301
• PubChem SID: 164288754
• PubChem CID: 1414561

CALCULATED PROPERTIES

• Acid pKa: 6.3896346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0377827
• LogD (pH = 7.4): 3.2752616
• Log P: 4.086089
• Molar Refractivity: 83.0094 cm^3
• Polarizability: 31.64761 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.666

Product Information

• Purity: 95%