2-(2-{8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid

• ChemBase ID: 240628
• Molecular Formular: C19H17N3O3S2
• Molecular Mass: 399.48658
• Monoisotopic Mass: 399.07113342
• SMILES: c12c(c3c(s1)CCCC3)c(ncn2)SCC(=O)Nc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)CSc1ncnc2c1c1CCCCc1s2
• InChI: InChI=1S/C19H17N3O3S2/c23-15(22-13-7-3-1-5-11(13)19(24)25)9-26-17-16-12-6-2-4-8-14(12)27-18(16)21-10-20-17/h1,3,5,7,10H,2,4,6,8-9H2,(H,22,23)(H,24,25)
• InChIKey: YKAJNLOEROKVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid
• IUPAC Traditional name: 2-(2-{8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}acetamido)benzoic acid
• Synonyms: 2-{[(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylthio)acetyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD01917807
• PubChem SID: 164296538
• PubChem CID: 1180741

CALCULATED PROPERTIES

• Acid pKa: 3.5590024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0737956
• LogD (pH = 7.4): 1.652064
• Log P: 5.0091248
• Molar Refractivity: 108.2734 cm^3
• Polarizability: 40.43113 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.869

Product Information

• Purity: 95%