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

C20H12Cl2FNO3S — CID 16765220

IUPAC7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2ccc(Cl)cc2Cl)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1
InChIInChI=1S/C20H12Cl2FNO3S/c21-10-3-6-12(14(22)7-10)13-8-15(25)24-17-16(9-1-4-11(23)5-2-9)19(20(26)27)28-18(13)17/h1-7,13H,8H2,(H,24,25)(H,26,27)
InChIKeyWLBOAPICLZMCSR-UHFFFAOYSA-N
MW436.29 g/mol
LogP6.03
Rot. Bonds3

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

7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 16765220) has the molecular formula C20H12Cl2FNO3S and a molecular weight of 436.29 g/mol. Its IUPAC name is 7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID16765220
Molecular FormulaC20H12Cl2FNO3S
Molecular Weight436.29 g/mol
Exact Mass434.99
IUPAC Name7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2ccc(Cl)cc2Cl)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1
InChIInChI=1S/C20H12Cl2FNO3S/c21-10-3-6-12(14(22)7-10)13-8-15(25)24-17-16(9-1-4-11(23)5-2-9)19(20(26)27)28-18(13)17/h1-7,13H,8H2,(H,24,25)(H,26,27)
InChIKeyWLBOAPICLZMCSR-UHFFFAOYSA-N
XLogP6.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.29
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 16765220) is 7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is O=C1CC(c2ccc(Cl)cc2Cl)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1.
What is the InChIKey of 7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is WLBOAPICLZMCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FNO3S/c21-10-3-6-12(14(22)7-10)13-8-15(25)24-17-16(9-1-4-11(23)5-2-9)19(20(26)27)28-18(13)17/h1-7,13H,8H2,(H,24,25)(H,26,27).
What are the key properties of 7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 436.29 g/mol, XLogP of 6.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 16765220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).