(11S)-9-oxo-N-(thiophen-2-ylmethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase ID: 211392
• Molecular Formular: C24H19N3O2S
• Molecular Mass: 413.49156
• Monoisotopic Mass: 413.11979786
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCc2sccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NCc1cccs1
• InChI: InChI=1S/C24H19N3O2S/c28-23(25-13-14-6-5-11-30-14)20-12-18-15-7-3-4-10-19(15)26-21(18)22-16-8-1-2-9-17(16)24(29)27(20)22/h1-11,20,22,26H,12-13H2,(H,25,28)/t20-,22?/m0/s1
• InChIKey: QFFQWWIVYRJTGH-AIBWNMTMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-9-oxo-N-(thiophen-2-ylmethyl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC Traditional name: (11S)-9-oxo-N-(thiophen-2-ylmethyl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

Database IDs

• PubChem SID: 164267302
• PubChem CID: 16403839

CALCULATED PROPERTIES

• Acid pKa: 13.694045
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6093848
• LogD (pH = 7.4): 3.6093848
• Log P: 3.6093848
• Molar Refractivity: 116.0921 cm^3
• Polarizability: 45.1451 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds