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

C30H22F3N3O6S2 — CID 43847777

IUPACN-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCOc1ccccc1C1c2sc(=O)n(CC(=O)Nc3ccc(O)cc3)c2SC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C21
InChIInChI=1S/C30H22F3N3O6S2/c1-42-20-8-3-2-7-19(20)22-23-24(27(40)36(26(23)39)17-6-4-5-15(13-17)30(31,32)33)43-28-25(22)44-29(41)35(28)14-21(38)34-16-9-11-18(37)12-10-16/h2-13,22-24,37H,14H2,1H3,(H,34,38)
InChIKeyQEDBKTLCNQYBAU-UHFFFAOYSA-N
MW641.65 g/mol
LogP5.08
Rot. Bonds6

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

N-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 43847777) has the molecular formula C30H22F3N3O6S2 and a molecular weight of 641.65 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
PubChem CID43847777
Molecular FormulaC30H22F3N3O6S2
Molecular Weight641.65 g/mol
Exact Mass641.09
IUPAC NameN-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCOc1ccccc1C1c2sc(=O)n(CC(=O)Nc3ccc(O)cc3)c2SC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C21
InChIInChI=1S/C30H22F3N3O6S2/c1-42-20-8-3-2-7-19(20)22-23-24(27(40)36(26(23)39)17-6-4-5-15(13-17)30(31,32)33)43-28-25(22)44-29(41)35(28)14-21(38)34-16-9-11-18(37)12-10-16/h2-13,22-24,37H,14H2,1H3,(H,34,38)
InChIKeyQEDBKTLCNQYBAU-UHFFFAOYSA-N
XLogP5.08
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.65
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 16635246
N-(4-methoxyphenyl)-2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16635309
N-(4-chlorophenyl)-2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16635253
N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19248823
2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
CID 16635354
2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 19248731
2-[(8S)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16636314
2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 18862653
N-(4-fluorophenyl)-2-[8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 21227631
2-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 18862667
2-[(8S)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 16634709
N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249153

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The IUPAC name of N-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 43847777) is N-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The canonical SMILES for N-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is COc1ccccc1C1c2sc(=O)n(CC(=O)Nc3ccc(O)cc3)c2SC2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C21.
What is the InChIKey of N-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The InChIKey is QEDBKTLCNQYBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O6S2/c1-42-20-8-3-2-7-19(20)22-23-24(27(40)36(26(23)39)17-6-4-5-15(13-17)30(31,32)33)43-28-25(22)44-29(41)35(28)14-21(38)34-16-9-11-18(37)12-10-16/h2-13,22-24,37H,14H2,1H3,(H,34,38).
What are the key properties of N-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
N-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 641.65 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-2-[8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 43847777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).