(8S)-2-(4-nitrophenyl)-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: 207705
• Molecular Formular: C25H20N4O4S
• Molecular Mass: 472.5157
• Monoisotopic Mass: 472.12052614
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2sccc2)Cc2c(C1c1ccc([N+](=O)[O-])cc1)[nH]c1c2cccc1
• Canonical SMILES: O=C1CN(Cc2cccs2)C(=O)[C@H]2N1C(c1ccc(cc1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C25H20N4O4S/c30-22-14-27(13-17-4-3-11-34-17)25(31)21-12-19-18-5-1-2-6-20(18)26-23(19)24(28(21)22)15-7-9-16(10-8-15)29(32)33/h1-11,21,24,26H,12-14H2/t21-,24?/m0/s1
• InChIKey: BEYDZVTUTKXCEK-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-nitrophenyl)-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-nitrophenyl)-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: 164263615
• PubChem CID: 16401904

CALCULATED PROPERTIES

• Acid pKa: 15.1699295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5934455
• LogD (pH = 7.4): 3.5934455
• Log P: 3.5934455
• Molar Refractivity: 127.1419 cm^3
• Polarizability: 49.075912 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds