5-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-5-{[(1R)-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: 188262
• Molecular Formular: C23H25BrN4O4S
• Molecular Mass: 533.438
• Monoisotopic Mass: 532.0779883
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@@H]2c3n(c(=O)ccc3)CC(C2)C1)Cc1sc(cc1)Br
• Canonical SMILES: Brc1ccc(s1)CC1(CN2CC3C[C@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C23H25BrN4O4S/c1-25-20(30)23(21(31)26(2)22(25)32,9-16-6-7-18(24)33-16)13-27-10-14-8-15(12-27)17-4-3-5-19(29)28(17)11-14/h3-7,14-15H,8-13H2,1-2H3/t14?,15-/m1/s1
• InChIKey: SPXWYAWUBDUHAB-YSSOQSIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-5-{[(1R)-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: 5-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-5-{[(1R)-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: 164244172
• PubChem CID: 16397022

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2585961
• LogD (pH = 7.4): 0.21240576
• Log P: 2.0423124
• Molar Refractivity: 129.1027 cm^3
• Polarizability: 48.774296 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds