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

C21H14F3NO3S — CID 42647427

IUPAC5-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C21H14F3NO3S/c22-21(23,24)13-8-6-11(7-9-13)14-10-15(26)25-17-16(12-4-2-1-3-5-12)19(20(27)28)29-18(14)17/h1-9,14H,10H2,(H,25,26)(H,27,28)
InChIKeyBNIHDJJMIBYPSI-UHFFFAOYSA-N
MW417.41 g/mol
LogP5.61
Rot. Bonds3

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

5-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 42647427) has the molecular formula C21H14F3NO3S and a molecular weight of 417.41 g/mol. Its IUPAC name is 5-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID42647427
Molecular FormulaC21H14F3NO3S
Molecular Weight417.41 g/mol
Exact Mass417.06
IUPAC Name5-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C21H14F3NO3S/c22-21(23,24)13-8-6-11(7-9-13)14-10-15(26)25-17-16(12-4-2-1-3-5-12)19(20(27)28)29-18(14)17/h1-9,14H,10H2,(H,25,26)(H,27,28)
InChIKeyBNIHDJJMIBYPSI-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-[4-(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-[(2,6-Difluorobenzoyl)amino]-5-(4-propylphenyl)thiophene-2-carboxylic acid
CID 56643016
KSC-242-106-A3Cl5
CID 53470422
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
4-[5-[(3-Fluorophenyl)carbamoyl]thiophen-2-yl]benzoic acid
CID 177642282
7-(2,5-Difluorophenyl)-3-(4-methoxyphenyl)-5-oxo-4H,5H,6H,7H-thieno[3,2-B]pyridine-2-carboxylic acid
CID 53047153
KSC-242-106-A6Cl4
CID 53470418

Frequently Asked Questions

What is the IUPAC name of 5-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 5-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 42647427) is 5-oxo-3-phenyl-7-[4-(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-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 5-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is O=C1CC(c2ccc(C(F)(F)F)cc2)c2sc(C(=O)O)c(-c3ccccc3)c2N1.
What is the InChIKey of 5-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is BNIHDJJMIBYPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO3S/c22-21(23,24)13-8-6-11(7-9-13)14-10-15(26)25-17-16(12-4-2-1-3-5-12)19(20(27)28)29-18(14)17/h1-9,14H,10H2,(H,25,26)(H,27,28).
What are the key properties of 5-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
5-oxo-3-phenyl-7-[4-(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-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 42647427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).