11-(3-methoxyphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 230250
• Molecular Formular: C16H14N2O2S2
• Molecular Mass: 330.42456
• Monoisotopic Mass: 330.0496697
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCC1)S)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C16H14N2O2S2/c1-20-10-5-2-4-9(8-10)18-15(19)13-11-6-3-7-12(11)22-14(13)17-16(18)21/h2,4-5,8H,3,6-7H2,1H3,(H,17,21)
• InChIKey: JUMKGVGPFALIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(3-methoxyphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-(3-methoxyphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 6-Mercapto-5-(3-methoxy-phenyl)-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one

Database IDs

• MDL Number: MFCD03476335
• PubChem SID: 164286160
• PubChem CID: 2346401

CALCULATED PROPERTIES

• Acid pKa: 5.8928967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.436474
• LogD (pH = 7.4): 3.5708807
• Log P: 4.570878
• Molar Refractivity: 90.8807 cm^3
• Polarizability: 33.695927 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.551

Product Information

• Purity: 95%