2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide

C29H19BrF3N3O5S2 — CID 16636150

IUPAC2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@H](c1cccc(Br)c1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccc(O)cc1
InChIInChI=1S/C29H19BrF3N3O5S2/c30-15-5-3-4-14(12-15)21-22-23(26(40)36(25(22)39)19-7-2-1-6-18(19)29(31,32)33)42-27-24(21)43-28(41)35(27)13-20(38)34-16-8-10-17(37)11-9-16/h1-12,21-23,37H,13H2,(H,34,38)/t21-,22?,23?/m1/s1
InChIKeyIFWNURRFPRIEQS-DDRJZQQSSA-N
MW690.52 g/mol
LogP5.83
Rot. Bonds5

About 2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide

2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 16636150) has the molecular formula C29H19BrF3N3O5S2 and a molecular weight of 690.52 g/mol. Its IUPAC name is 2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
PubChem CID16636150
Molecular FormulaC29H19BrF3N3O5S2
Molecular Weight690.52 g/mol
Exact Mass688.99
IUPAC Name2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@H](c1cccc(Br)c1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccc(O)cc1
InChIInChI=1S/C29H19BrF3N3O5S2/c30-15-5-3-4-14(12-15)21-22-23(26(40)36(25(22)39)19-7-2-1-6-18(19)29(31,32)33)42-27-24(21)43-28(41)35(27)13-20(38)34-16-8-10-17(37)11-9-16/h1-12,21-23,37H,13H2,(H,34,38)/t21-,22?,23?/m1/s1
InChIKeyIFWNURRFPRIEQS-DDRJZQQSSA-N
XLogP5.83
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.52
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 16635985
2-[(1R,8R,9R)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 19249409
2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
CID 16636225
2-[8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
CID 43848513
N-(3-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636154
N-naphthalen-2-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249608
2-[(8S)-8-(4-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
CID 16636118
2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 19249694
N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249623
2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19249527
N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43848562
2-[8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43848843

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (CID 16636150) is 2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is O=C(Cn1c2c(sc1=O)[C@H](c1cccc(Br)c1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccc(O)cc1.
What is the InChIKey of 2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is IFWNURRFPRIEQS-DDRJZQQSSA-N. The full InChI is InChI=1S/C29H19BrF3N3O5S2/c30-15-5-3-4-14(12-15)21-22-23(26(40)36(25(22)39)19-7-2-1-6-18(19)29(31,32)33)42-27-24(21)43-28(41)35(27)13-20(38)34-16-8-10-17(37)11-9-16/h1-12,21-23,37H,13H2,(H,34,38)/t21-,22?,23?/m1/s1.
What are the key properties of 2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?
2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 690.52 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 16636150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).