4-amino-5-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene-3-carboxamide

• ChemBase ID: 270270
• Molecular Formular: C14H14N2OS
• Molecular Mass: 258.33876
• Monoisotopic Mass: 258.08268408
• SMILES: c1(c2c(sc1N)CCCc1c2cccc1)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)sc2c1c1ccccc1CCC2
• InChI: InChI=1S/C14H14N2OS/c15-13(17)12-11-9-6-2-1-4-8(9)5-3-7-10(11)18-14(12)16/h1-2,4,6H,3,5,7,16H2,(H2,15,17)
• InChIKey: BTQFGPINIMTFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-thiatricyclo[8.4.0.0^2,^6]tetradeca-1(10),2(6),3,11,13-pentaene-3-carboxamide
• IUPAC Traditional name: 4-amino-5-thiatricyclo[8.4.0.0^2,^6]tetradeca-1(10),2(6),3,11,13-pentaene-3-carboxamide
• Synonyms: 4-amino-5-thiatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),2(6),3,11,13-pentaene-3-carboxamide

Database IDs

• MDL Number: MFCD09738547
• PubChem SID: 164326180
• PubChem CID: 16791748

CALCULATED PROPERTIES

• Acid pKa: 15.62928
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3787484
• LogD (pH = 7.4): 3.3787484
• Log P: 3.3787484
• Molar Refractivity: 74.058 cm^3
• Polarizability: 28.536686 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.099

Product Information

• Purity: 95%