11-ethyl-4-(3-methoxyphenyl)-5-sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 249763
• Molecular Formular: C18H19N3O2S2
• Molecular Mass: 373.49236
• Monoisotopic Mass: 373.09186886
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CN(CC1)CC)S)c1cc(OC)ccc1
• Canonical SMILES: CCN1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1cccc(c1)OC
• InChI: InChI=1S/C18H19N3O2S2/c1-3-20-8-7-13-14(10-20)25-16-15(13)17(22)21(18(24)19-16)11-5-4-6-12(9-11)23-2/h4-6,9H,3,7-8,10H2,1-2H3,(H,19,24)
• InChIKey: VIOBQZDAIYBDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-ethyl-4-(3-methoxyphenyl)-5-sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-ethyl-4-(3-methoxyphenyl)-5-sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-ethyl-2-mercapto-3-(3-methoxyphenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD07324828
• PubChem SID: 164305673
• PubChem CID: 4962662

CALCULATED PROPERTIES

• Acid pKa: 5.864977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9643056
• LogD (pH = 7.4): 3.2384992
• Log P: 3.3401074
• Molar Refractivity: 104.4464 cm^3
• Polarizability: 38.97577 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.08

Product Information

• Purity: 95%