(8S)-2-(4-ethoxy-3-methoxyphenyl)-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: 207257
• Molecular Formular: C28H27N3O4S
• Molecular Mass: 501.59668
• Monoisotopic Mass: 501.17222736
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1sccc1)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1cccs1
• InChI: InChI=1S/C28H27N3O4S/c1-3-35-23-11-10-17(13-24(23)34-2)27-26-20(19-8-4-5-9-21(19)29-26)14-22-28(33)30(16-25(32)31(22)27)15-18-7-6-12-36-18/h4-13,22,27,29H,3,14-16H2,1-2H3/t22-,27?/m0/s1
• InChIKey: PMLODNPASOHWJZ-YMQLSTQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-ethoxy-3-methoxyphenyl)-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-ethoxy-3-methoxyphenyl)-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: 164263167
• PubChem CID: 16401804

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.6949267
• Log P: 3.6949267
• Molar Refractivity: 137.4922 cm^3
• Polarizability: 54.08461 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 15.169895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6949267

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds