5-(prop-2-en-1-yl)-4-sulfanyl-8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 250175
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: c12c(nc(n(c1=O)CC=C)S)c1c(o2)cccc1
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)oc1c2cccc1
• InChI: InChI=1S/C13H10N2O2S/c1-2-7-15-12(16)11-10(14-13(15)18)8-5-3-4-6-9(8)17-11/h2-6H,1,7H2,(H,14,18)
• InChIKey: KGDYJJWQHOUGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(prop-2-en-1-yl)-4-sulfanyl-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC Traditional name: 5-(prop-2-en-1-yl)-4-sulfanyl-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• Synonyms: 3-allyl-2-mercapto[1]benzofuro[3,2-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD07339541
• PubChem SID: 164306085
• PubChem CID: 7130761

CALCULATED PROPERTIES

• Acid pKa: 6.4176707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7486646
• LogD (pH = 7.4): 1.9971756
• Log P: 2.7944024
• Molar Refractivity: 73.4362 cm^3
• Polarizability: 27.740213 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 2.681

Product Information

• Purity: 95%