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

C28H19BrClN3O5S2 — CID 78581556

IUPAC2-[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
SMILESO=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21)Nc1ccccc1
InChIInChI=1S/C28H19BrClN3O5S2/c29-14-6-11-19(38-13-20(34)31-16-4-2-1-3-5-16)18(12-14)21-22-24(39-25-23(21)40-28(37)32-25)27(36)33(26(22)35)17-9-7-15(30)8-10-17/h1-12,21-22,24H,13H2,(H,31,34)(H,32,37)/t21-,22?,24?/m1/s1
InChIKeyCDUOWVZQNIRQCY-ZLHNRXBCSA-N
MW656.97 g/mol
LogP5.67
Rot. Bonds6

About 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

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 (PubChem CID 78581556) has the molecular formula C28H19BrClN3O5S2 and a molecular weight of 656.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID78581556
Molecular FormulaC28H19BrClN3O5S2
Molecular Weight656.97 g/mol
Exact Mass654.96
IUPAC Name2-[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
SMILESO=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21)Nc1ccccc1
InChIInChI=1S/C28H19BrClN3O5S2/c29-14-6-11-19(38-13-20(34)31-16-4-2-1-3-5-16)18(12-14)21-22-24(39-25-23(21)40-28(37)32-25)27(36)33(26(22)35)17-9-7-15(30)8-10-17/h1-12,21-22,24H,13H2,(H,31,34)(H,32,37)/t21-,22?,24?/m1/s1
InChIKeyCDUOWVZQNIRQCY-ZLHNRXBCSA-N
XLogP5.67
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.97
LogP ≤ 55.67
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-[(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 with MolForge

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Related Compounds

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-chloro-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 19254904
2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 78580593
2-[4-bromo-2-[11-(4-nitrophenyl)-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 43852381
2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
CID 78579573
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
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
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
2-[(1S,8R,9S)-8-[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 19253915
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-(4-methoxyphenyl)acetamide
CID 78579513
2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 78580045
2-[2-[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-(4-methoxyphenyl)acetamide
CID 43851993

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21)Nc1ccccc1.
What is the InChIKey of 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?
The InChIKey is CDUOWVZQNIRQCY-ZLHNRXBCSA-N. The full InChI is InChI=1S/C28H19BrClN3O5S2/c29-14-6-11-19(38-13-20(34)31-16-4-2-1-3-5-16)18(12-14)21-22-24(39-25-23(21)40-28(37)32-25)27(36)33(26(22)35)17-9-7-15(30)8-10-17/h1-12,21-22,24H,13H2,(H,31,34)(H,32,37)/t21-,22?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 656.97 g/mol, XLogP of 5.67, 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-[(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 is sourced from PubChem (CID 78581556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).