2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide

C30H24BrN3O5S2 — CID 43851888

IUPAC2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4cc(Br)ccc4OCC(=O)Nc4cccc(C)c4)C3C2=O)cc1
InChIInChI=1S/C30H24BrN3O5S2/c1-15-6-9-19(10-7-15)34-28(36)24-23(25-27(33-30(38)41-25)40-26(24)29(34)37)20-13-17(31)8-11-21(20)39-14-22(35)32-18-5-3-4-16(2)12-18/h3-13,23-24,26H,14H2,1-2H3,(H,32,35)(H,33,38)
InChIKeyLVZKWJHMYSPGBV-UHFFFAOYSA-N
MW650.58 g/mol
LogP5.63
Rot. Bonds6

About 2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide

2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 43851888) has the molecular formula C30H24BrN3O5S2 and a molecular weight of 650.58 g/mol. Its IUPAC name is 2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide
PubChem CID43851888
Molecular FormulaC30H24BrN3O5S2
Molecular Weight650.58 g/mol
Exact Mass649.03
IUPAC Name2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide
SMILESCc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4cc(Br)ccc4OCC(=O)Nc4cccc(C)c4)C3C2=O)cc1
InChIInChI=1S/C30H24BrN3O5S2/c1-15-6-9-19(10-7-15)34-28(36)24-23(25-27(33-30(38)41-25)40-26(24)29(34)37)20-13-17(31)8-11-21(20)39-14-22(35)32-18-5-3-4-16(2)12-18/h3-13,23-24,26H,14H2,1-2H3,(H,32,35)(H,33,38)
InChIKeyLVZKWJHMYSPGBV-UHFFFAOYSA-N
XLogP5.63
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.58
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-4-chlorophenoxy]-N-(3-methylphenyl)acetamide
CID 78580457
N-(3-methylphenyl)-2-[2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254016
2-[4-bromo-2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 19254041
2-[4-bromo-2-[(1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19254170
2-[4-bromo-2-[(1R,9S,11S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(3-methylphenyl)acetamide
CID 43850502
2-[4-bromo-2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 78581556
2-[4-chloro-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 43851858
ethyl 4-[8-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43852258
2-[2-ethoxy-4-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide
CID 19253998
N-(3-methylphenyl)-2-[4-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 78580228
N-(3-methylphenyl)-2-[4-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43851780
2-[4-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 19255114

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide (CID 43851888) is 2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide is Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4cc(Br)ccc4OCC(=O)Nc4cccc(C)c4)C3C2=O)cc1.
What is the InChIKey of 2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide?
The InChIKey is LVZKWJHMYSPGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrN3O5S2/c1-15-6-9-19(10-7-15)34-28(36)24-23(25-27(33-30(38)41-25)40-26(24)29(34)37)20-13-17(31)8-11-21(20)39-14-22(35)32-18-5-3-4-16(2)12-18/h3-13,23-24,26H,14H2,1-2H3,(H,32,35)(H,33,38).
What are the key properties of 2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide?
2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 650.58 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 43851888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).