1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-5-{[(1S,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: 183781
• Molecular Formular: C24H28N4O4S
• Molecular Mass: 468.56852
• Monoisotopic Mass: 468.1831264
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1c(ccs1)C)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: O=C1N(C)C(=O)C(C(=O)N1C)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1sccc1C
• InChI: InChI=1S/C24H28N4O4S/c1-15-7-8-33-19(15)10-24(21(30)25(2)23(32)26(3)22(24)31)14-27-11-16-9-17(13-27)18-5-4-6-20(29)28(18)12-16/h4-8,16-17H,9-14H2,1-3H3/t16-,17?/m1/s1
• InChIKey: VDRWUKBGVSLWJU-TZHYSIJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-[(3-methylthiophen-2-yl)methyl]-5-{[(1S,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-[(3-methylthiophen-2-yl)methyl]-5-{[(1S,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: 164239691
• PubChem CID: 1771077

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7558572
• LogD (pH = 7.4): -0.4463484
• Log P: 1.6209853
• Molar Refractivity: 127.3612 cm^3
• Polarizability: 47.61904 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