1,3-dimethyl-5-[(5-methylthiophen-2-yl)methyl]-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

• ChemBase ID: 185386
• Molecular Formular: C24H28N4O4S
• Molecular Mass: 468.56852
• Monoisotopic Mass: 468.1831264
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C24H28N4O4S/c1-15-7-8-18(33-15)10-24(21(30)25(2)23(32)26(3)22(24)31)14-27-11-16-9-17(13-27)19-5-4-6-20(29)28(19)12-16/h4-8,16-17H,9-14H2,1-3H3
• InChIKey: DWLXKOQMVRJJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-[(5-methylthiophen-2-yl)methyl]-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-dimethyl-5-[(5-methylthiophen-2-yl)methyl]-5-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164241296
• PubChem CID: 1794994

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6257724
• LogD (pH = 7.4): -0.32300246
• Log P: 1.7534246
• Molar Refractivity: 127.3763 cm^3
• Polarizability: 47.622425 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds