(2S)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 213488
• Molecular Formular: C32H33N3O4S
• Molecular Mass: 555.68712
• Monoisotopic Mass: 555.21917755
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(SC)cc2)CC(c2c1[nH]c1c2cccc1)c1cc(c(cc1)OCCC)OCC)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)SC
• InChI: InChI=1S/C32H33N3O4S/c1-5-17-39-26-16-11-20(18-27(26)38-6-2)24-19-34-31(37)35(21-12-14-22(40-4)15-13-21)30(36)32(34,3)29-28(24)23-9-7-8-10-25(23)33-29/h7-16,18,24,33H,5-6,17,19H2,1-4H3/t24?,32-/m0/s1
• InChIKey: ILKDXKZHVQTWBW-TWAVRPEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164269398
• PubChem CID: 16405077

CALCULATED PROPERTIES

• Acid pKa: 14.900756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.130727
• LogD (pH = 7.4): 6.130727
• Log P: 6.130727
• Molar Refractivity: 158.235 cm^3
• Polarizability: 62.15004 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds