2-({5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-yl}amino)acetic acid

• ChemBase ID: 17421
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c12c3c(sc1nc(nc2NCC(=O)O)C)CCCC3
• Canonical SMILES: OC(=O)CNc1nc(C)nc2c1c1CCCCc1s2
• InChI: InChI=1S/C13H15N3O2S/c1-7-15-12(14-6-10(17)18)11-8-4-2-3-5-9(8)19-13(11)16-7/h2-6H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: SCFBRDZXXMMWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-yl}amino)acetic acid
• IUPAC Traditional name: ({5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraen-3-yl}amino)acetic acid
• Synonyms: (2-Methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno-[2,3-d]pyrimidin-4-ylamino)-acetic acid

Database IDs

• MDL Number: MFCD06255215
• PubChem SID: 160980728
• PubChem CID: 4736995

CALCULATED PROPERTIES

• Acid pKa: 3.907458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.795416
• LogD (pH = 7.4): 0.18816482
• Log P: 2.0145156
• Molar Refractivity: 74.6516 cm^3
• Polarizability: 27.670855 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false