5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

C21H14F3NO3S — CID 42647426

IUPAC5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2ccccc2C(F)(F)F)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C21H14F3NO3S/c22-21(23,24)14-9-5-4-8-12(14)13-10-15(26)25-17-16(11-6-2-1-3-7-11)19(20(27)28)29-18(13)17/h1-9,13H,10H2,(H,25,26)(H,27,28)
InChIKeyNQXCFQNWICODHT-UHFFFAOYSA-N
MW417.41 g/mol
LogP5.61
Rot. Bonds3

About 5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 42647426) has the molecular formula C21H14F3NO3S and a molecular weight of 417.41 g/mol. Its IUPAC name is 5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID42647426
Molecular FormulaC21H14F3NO3S
Molecular Weight417.41 g/mol
Exact Mass417.06
IUPAC Name5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2ccccc2C(F)(F)F)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C21H14F3NO3S/c22-21(23,24)14-9-5-4-8-12(14)13-10-15(26)25-17-16(11-6-2-1-3-7-11)19(20(27)28)29-18(13)17/h1-9,13H,10H2,(H,25,26)(H,27,28)
InChIKeyNQXCFQNWICODHT-UHFFFAOYSA-N
XLogP5.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

5-Oxo-3-phenyl-7-(thiophen-2-yl)-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16766770
4-(2-Oxo-1,2,3,4,5,6,7,8-octahydro[1]benzothieno[2,3-b]pyridin-4-yl)benzoic acid
CID 42647449
3-(2-Methyl-benzoylamino)-5-phenyl-thiophene-2-carboxylic acid
CID 3008420
5-Oxo-3,7-diphenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765633
7-(4-Hydroxyphenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765698
7-(3-Hydroxyphenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765699
3-(4-Fluorophenyl)-5-oxo-7-(thiophen-3-yl)-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765721
5-Oxo-3-phenyl-7-(thiophen-3-yl)-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16766075
7-(2,5-Difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-4H,5H,6H,7H-thieno[3,2-B]pyridine-2-carboxylic acid
CID 53047153
5-Oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 42647427
3-[(2,4-difluorobenzoyl)amino]-5-phenyl-thiophene-2-carboxylic Acid
CID 9968776
5'-hydroxy-2-oxo-3'-phenyl-1,2-dihydro-6'H-spiro[indole-3,7'-thieno[3,2-b]pyridine]-2'-carboxylic acid
CID 42653565

Frequently Asked Questions

What is the IUPAC name of 5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 42647426) is 5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is O=C1CC(c2ccccc2C(F)(F)F)c2sc(C(=O)O)c(-c3ccccc3)c2N1.
What is the InChIKey of 5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is NQXCFQNWICODHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO3S/c22-21(23,24)14-9-5-4-8-12(14)13-10-15(26)25-17-16(11-6-2-1-3-7-11)19(20(27)28)29-18(13)17/h1-9,13H,10H2,(H,25,26)(H,27,28).
What are the key properties of 5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 417.41 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 42647426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).