ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate

C23H16F3NO3S — CID 21084037

IUPACethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16F3NO3S/c1-2-30-22(29)20-19(14-7-6-8-15(13-14)23(24,25)26)17-11-12-18(28)27(21(17)31-20)16-9-4-3-5-10-16/h3-13H,2H2,1H3
InChIKeyRJTMORUMFDXEIG-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.91
Rot. Bonds4

About ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate

ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 21084037) has the molecular formula C23H16F3NO3S and a molecular weight of 443.45 g/mol. Its IUPAC name is ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID21084037
Molecular FormulaC23H16F3NO3S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Nameethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16F3NO3S/c1-2-30-22(29)20-19(14-7-6-8-15(13-14)23(24,25)26)17-11-12-18(28)27(21(17)31-20)16-9-4-3-5-10-16/h3-13H,2H2,1H3
InChIKeyRJTMORUMFDXEIG-UHFFFAOYSA-N
XLogP5.91
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate (CID 21084037) is ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is RJTMORUMFDXEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3S/c1-2-30-22(29)20-19(14-7-6-8-15(13-14)23(24,25)26)17-11-12-18(28)27(21(17)31-20)16-9-4-3-5-10-16/h3-13H,2H2,1H3.
What are the key properties of ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate?
ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 443.45 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 21084037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).