10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 233110
• Molecular Formular: C18H18N2O3S
• Molecular Mass: 342.41212
• Monoisotopic Mass: 342.10381345
• SMILES: c12c(c(=O)[nH]c(n1)Cc1cc(c(cc1)OC)OC)c1c(s2)CCC1
• Canonical SMILES: COc1ccc(cc1OC)Cc1[nH]c(=O)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C18H18N2O3S/c1-22-12-7-6-10(8-13(12)23-2)9-15-19-17(21)16-11-4-3-5-14(11)24-18(16)20-15/h6-8H,3-5,9H2,1-2H3,(H,19,20,21)
• InChIKey: KSPUHNINEURUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 2-(3,4-dimethoxybenzyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD04631934
• PubChem SID: 164289020
• PubChem CID: 2411459

CALCULATED PROPERTIES

• Acid pKa: 9.461099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3785238
• LogD (pH = 7.4): 3.3757877
• Log P: 3.3790007
• Molar Refractivity: 94.1232 cm^3
• Polarizability: 34.797443 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 2.862

Product Information

• Purity: 95%