2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide

C33H21ClF3N3O5S2 — CID 78579558

IUPAC2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide
SMILESO=C(COc1ccc(Cl)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21)Nc1cccc2ccccc12
InChIInChI=1S/C33H21ClF3N3O5S2/c34-17-12-13-23(45-15-24(41)38-21-10-5-7-16-6-1-2-8-18(16)21)19(14-17)25-26-28(46-29-27(25)47-32(44)39-29)31(43)40(30(26)42)22-11-4-3-9-20(22)33(35,36)37/h1-14,25-26,28H,15H2,(H,38,41)(H,39,44)/t25-,26?,28?/m1/s1
InChIKeyGBXYIGTXYJMZDY-DIXXZCBKSA-N
MW696.13 g/mol
LogP7.08
Rot. Bonds6

About 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide

2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide (PubChem CID 78579558) has the molecular formula C33H21ClF3N3O5S2 and a molecular weight of 696.13 g/mol. Its IUPAC name is 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide
PubChem CID78579558
Molecular FormulaC33H21ClF3N3O5S2
Molecular Weight696.13 g/mol
Exact Mass695.06
IUPAC Name2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide
SMILESO=C(COc1ccc(Cl)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21)Nc1cccc2ccccc12
InChIInChI=1S/C33H21ClF3N3O5S2/c34-17-12-13-23(45-15-24(41)38-21-10-5-7-16-6-1-2-8-18(16)21)19(14-17)25-26-28(46-29-27(25)47-32(44)39-29)31(43)40(30(26)42)22-11-4-3-9-20(22)33(35,36)37/h1-14,25-26,28H,15H2,(H,38,41)(H,39,44)/t25-,26?,28?/m1/s1
InChIKeyGBXYIGTXYJMZDY-DIXXZCBKSA-N
XLogP7.08
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.13
LogP ≤ 57.08
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-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide with MolForge

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Related Compounds

2-[4-bromo-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide
CID 78579623
2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 78580180
2-[4-chloro-2-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 43852875
2-[4-chloro-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-[2-(trifluoromethyl)phenyl]acetamide
CID 78579970
2-[4-chloro-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-[2-(trifluoromethyl)phenyl]acetamide
CID 78579849
2-[4-chloro-2-[(1R,8R,9R)-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-naphthalen-1-ylacetamide
CID 19254541
N-(2-methylphenyl)-2-[2-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852861
N-(4-fluorophenyl)-2-[2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19255015
(8S)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78578597
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-naphthalen-1-ylacetamide
CID 78579872
2-[4-bromo-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]phenoxy]-N-naphthalen-1-ylacetamide
CID 78580493
2-[4-bromo-2-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 19255048

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide (CID 78579558) is 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide is O=C(COc1ccc(Cl)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21)Nc1cccc2ccccc12.
What is the InChIKey of 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide?
The InChIKey is GBXYIGTXYJMZDY-DIXXZCBKSA-N. The full InChI is InChI=1S/C33H21ClF3N3O5S2/c34-17-12-13-23(45-15-24(41)38-21-10-5-7-16-6-1-2-8-18(16)21)19(14-17)25-26-28(46-29-27(25)47-32(44)39-29)31(43)40(30(26)42)22-11-4-3-9-20(22)33(35,36)37/h1-14,25-26,28H,15H2,(H,38,41)(H,39,44)/t25-,26?,28?/m1/s1.
What are the key properties of 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide?
2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide has a molecular weight of 696.13 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 78579558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).