2-[8-(3-ethoxy-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-methoxyphenyl)acetamide

C32H26F3N3O7S2 — CID 21226988

IUPAC2-[8-(3-ethoxy-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-methoxyphenyl)acetamide
SMILESCCOc1cc(C2c3sc(=O)n(CC(=O)Nc4ccc(OC)cc4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)ccc1O
InChIInChI=1S/C32H26F3N3O7S2/c1-3-45-22-13-16(7-12-21(22)39)24-25-26(29(42)38(28(25)41)19-6-4-5-17(14-19)32(33,34)35)46-30-27(24)47-31(43)37(30)15-23(40)36-18-8-10-20(44-2)11-9-18/h4-14,24-26,39H,3,15H2,1-2H3,(H,36,40)
InChIKeyLTOBZXNVYYIQGM-UHFFFAOYSA-N
MW685.70 g/mol
LogP5.48
Rot. Bonds8

About 2-[8-(3-ethoxy-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-methoxyphenyl)acetamide

2-[8-(3-ethoxy-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-methoxyphenyl)acetamide (PubChem CID 21226988) has the molecular formula C32H26F3N3O7S2 and a molecular weight of 685.70 g/mol. Its IUPAC name is 2-[8-(3-ethoxy-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-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[8-(3-ethoxy-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-methoxyphenyl)acetamide
PubChem CID21226988
Molecular FormulaC32H26F3N3O7S2
Molecular Weight685.70 g/mol
Exact Mass685.12
IUPAC Name2-[8-(3-ethoxy-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-methoxyphenyl)acetamide
SMILESCCOc1cc(C2c3sc(=O)n(CC(=O)Nc4ccc(OC)cc4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)ccc1O
InChIInChI=1S/C32H26F3N3O7S2/c1-3-45-22-13-16(7-12-21(22)39)24-25-26(29(42)38(28(25)41)19-6-4-5-17(14-19)32(33,34)35)46-30-27(24)47-31(43)37(30)15-23(40)36-18-8-10-20(44-2)11-9-18/h4-14,24-26,39H,3,15H2,1-2H3,(H,36,40)
InChIKeyLTOBZXNVYYIQGM-UHFFFAOYSA-N
XLogP5.48
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.70
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[8-(3-ethoxy-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-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-[8-(3-ethoxy-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-phenylacetamide
CID 21227621
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-[(8S)-8-(4-fluorophenyl)-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-methoxyphenyl)acetamide
CID 103596758
2-[11-(4-bromophenyl)-8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
CID 21227503
2-[(8R)-8-(4-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-(trifluoromethyl)phenyl]acetamide
CID 43846402
2-[8-(4-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-naphthalen-2-ylacetamide
CID 43847844
2-[(8S)-8-(4-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-naphthalen-2-ylacetamide
CID 16635406
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
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-[8-(4-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-(2-methylphenyl)acetamide
CID 43847799
N-(3,4-dichlorophenyl)-2-[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]acetamide
CID 43847858
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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-ethoxy-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-methoxyphenyl)acetamide?
The IUPAC name of 2-[8-(3-ethoxy-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-methoxyphenyl)acetamide (CID 21226988) is 2-[8-(3-ethoxy-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-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[8-(3-ethoxy-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-methoxyphenyl)acetamide?
The canonical SMILES for 2-[8-(3-ethoxy-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-methoxyphenyl)acetamide is CCOc1cc(C2c3sc(=O)n(CC(=O)Nc4ccc(OC)cc4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)ccc1O.
What is the InChIKey of 2-[8-(3-ethoxy-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-methoxyphenyl)acetamide?
The InChIKey is LTOBZXNVYYIQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O7S2/c1-3-45-22-13-16(7-12-21(22)39)24-25-26(29(42)38(28(25)41)19-6-4-5-17(14-19)32(33,34)35)46-30-27(24)47-31(43)37(30)15-23(40)36-18-8-10-20(44-2)11-9-18/h4-14,24-26,39H,3,15H2,1-2H3,(H,36,40).
What are the key properties of 2-[8-(3-ethoxy-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-methoxyphenyl)acetamide?
2-[8-(3-ethoxy-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-methoxyphenyl)acetamide has a molecular weight of 685.70 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-ethoxy-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-methoxyphenyl)acetamide is sourced from PubChem (CID 21226988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).