(8S)-2-phenyl-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 205350
• Molecular Formular: C25H21N3O2S
• Molecular Mass: 427.51814
• Monoisotopic Mass: 427.13544793
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1sccc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(Cc2cccs2)C(=O)[C@H]2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C25H21N3O2S/c29-22-15-27(14-17-9-6-12-31-17)25(30)21-13-19-18-10-4-5-11-20(18)26-23(19)24(28(21)22)16-7-2-1-3-8-16/h1-12,21,24,26H,13-15H2/t21-,24?/m0/s1
• InChIKey: FYKYBZMTZPHBBR-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-phenyl-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-phenyl-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164261260
• PubChem CID: 16401351

CALCULATED PROPERTIES

• Acid pKa: 15.1699295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6534615
• LogD (pH = 7.4): 3.6534615
• Log P: 3.6534615
• Molar Refractivity: 119.8172 cm^3
• Polarizability: 47.210415 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds