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

C24H16F3NO4S — CID 67531801

IUPACethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F3NO4S/c1-2-32-23(31)21-19(20(30)14-7-6-8-15(13-14)24(25,26)27)17-11-12-18(29)28(22(17)33-21)16-9-4-3-5-10-16/h3-13H,2H2,1H3
InChIKeyHPYZCCMTOBJGHG-UHFFFAOYSA-N
MW471.46 g/mol
LogP5.48
Rot. Bonds5

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

ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 67531801) has the molecular formula C24H16F3NO4S and a molecular weight of 471.46 g/mol. Its IUPAC name is ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID67531801
Molecular FormulaC24H16F3NO4S
Molecular Weight471.46 g/mol
Exact Mass471.08
IUPAC Nameethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F3NO4S/c1-2-32-23(31)21-19(20(30)14-7-6-8-15(13-14)24(25,26)27)17-11-12-18(29)28(22(17)33-21)16-9-4-3-5-10-16/h3-13H,2H2,1H3
InChIKeyHPYZCCMTOBJGHG-UHFFFAOYSA-N
XLogP5.48
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084015
ethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 66970889
ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 142776436
ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate
CID 87459693
2-amino-3-(4-methylbenzoyl)-7-phenylthieno[2,3-b]pyridin-6-one
CID 67533006
ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate
CID 11384135
2-amino-3-benzoyl-7-(4-methylphenyl)thieno[2,3-b]pyridin-6-one
CID 67531139
3-benzoyl-2-(morpholine-4-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one
CID 67532747
3-(3-methylbenzoyl)-7-phenyl-2-(piperidin-4-ylamino)thieno[2,3-b]pyridin-6-one
CID 67532498
3-amino-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 141082039
ethyl 4-methyl-2-[propyl-[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 17026452
ethyl 4-hydroxy-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 166095197

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate (CID 67531801) is ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is HPYZCCMTOBJGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO4S/c1-2-32-23(31)21-19(20(30)14-7-6-8-15(13-14)24(25,26)27)17-11-12-18(29)28(22(17)33-21)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)benzoyl]thieno[2,3-b]pyridine-2-carboxylate?
ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 471.46 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 67531801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).