(2S)-13-methoxy-2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 198844
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)Cc1sccc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)Cc1cccs1
• InChI: InChI=1S/C21H21N3O3S/c1-21-19-15(16-10-13(27-2)5-6-17(16)22-19)7-8-24(21)18(25)12-23(20(21)26)11-14-4-3-9-28-14/h3-6,9-10,22H,7-8,11-12H2,1-2H3/t21-/m0/s1
• InChIKey: IVKRNAVUURUOPD-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-methoxy-2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-13-methoxy-2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164254754
• PubChem CID: 6576145

CALCULATED PROPERTIES

• Acid pKa: 15.334271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1443157
• LogD (pH = 7.4): 2.1443157
• Log P: 2.1443157
• Molar Refractivity: 106.7109 cm^3
• Polarizability: 41.97874 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds