4-{11-ethyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}benzoic acid

• ChemBase ID: 234108
• Molecular Formular: C19H18N2O3S
• Molecular Mass: 354.42282
• Monoisotopic Mass: 354.10381345
• SMILES: c12c(c(=O)[nH]c(n1)c1ccc(C(=O)O)cc1)c1c(s2)CC(CC1)CC
• Canonical SMILES: CCC1CCc2c(C1)sc1c2c(=O)[nH]c(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H18N2O3S/c1-2-10-3-8-13-14(9-10)25-18-15(13)17(22)20-16(21-18)11-4-6-12(7-5-11)19(23)24/h4-7,10H,2-3,8-9H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: XHGCRGNOUURQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{11-ethyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}benzoic acid
• IUPAC Traditional name: 4-{11-ethyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}benzoic acid
• Synonyms: 4-(7-ethyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD05262605
• PubChem SID: 164290018
• PubChem CID: 5018360

CALCULATED PROPERTIES

• Acid pKa: 3.9132288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9524045
• LogD (pH = 7.4): 1.3397901
• Log P: 4.5479174
• Molar Refractivity: 98.1522 cm^3
• Polarizability: 35.763096 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.667

Product Information

• Purity: 95%