(8S)-2-(4-bromophenyl)-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: 205556
• Molecular Formular: C25H20BrN3O2S
• Molecular Mass: 506.4142
• Monoisotopic Mass: 505.0459599
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2sccc2)Cc2c(C1c1ccc(cc1)Br)[nH]c1c2cccc1
• Canonical SMILES: Brc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1cccs1
• InChI: InChI=1S/C25H20BrN3O2S/c26-16-9-7-15(8-10-16)24-23-19(18-5-1-2-6-20(18)27-23)12-21-25(31)28(14-22(30)29(21)24)13-17-4-3-11-32-17/h1-11,21,24,27H,12-14H2/t21-,24?/m0/s1
• InChIKey: XSQRSWYKZHAPMK-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-bromophenyl)-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-(4-bromophenyl)-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: 164261466
• PubChem CID: 16401405

CALCULATED PROPERTIES

• Acid pKa: 15.1699295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.422214
• LogD (pH = 7.4): 4.422214
• Log P: 4.422214
• Molar Refractivity: 127.44 cm^3
• Polarizability: 49.907356 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds