ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C23H20F3N3O4S — CID 40853234

IUPACethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1
InChIInChI=1S/C23H20F3N3O4S/c1-2-32-22(31)29-9-8-14-17(11-29)34-21-18(14)20(30)27-19(28-21)16-7-6-15(33-16)12-4-3-5-13(10-12)23(24,25)26/h3-7,10,19,28H,2,8-9,11H2,1H3,(H,27,30)/t19-/m1/s1
InChIKeyAJXLHAVBYLPJDS-LJQANCHMSA-N
MW491.49 g/mol
LogP5.40
Rot. Bonds3

About ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 40853234) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID40853234
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC Nameethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1
InChIInChI=1S/C23H20F3N3O4S/c1-2-32-22(31)29-9-8-14-17(11-29)34-21-18(14)20(30)27-19(28-21)16-7-6-15(33-16)12-4-3-5-13(10-12)23(24,25)26/h3-7,10,19,28H,2,8-9,11H2,1H3,(H,27,30)/t19-/m1/s1
InChIKeyAJXLHAVBYLPJDS-LJQANCHMSA-N
XLogP5.40
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The IUPAC name of ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 40853234) is ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.
What is the SMILES notation for ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The canonical SMILES for ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cccc(C(F)(F)F)c4)o2)N3)C1.
What is the InChIKey of ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is AJXLHAVBYLPJDS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-2-32-22(31)29-9-8-14-17(11-29)34-21-18(14)20(30)27-19(28-21)16-7-6-15(33-16)12-4-3-5-13(10-12)23(24,25)26/h3-7,10,19,28H,2,8-9,11H2,1H3,(H,27,30)/t19-/m1/s1.
What are the key properties of ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 491.49 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-3-oxo-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 40853234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).