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

C20H12ClF2NO3S — CID 16765881

IUPAC7-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2c(F)cccc2Cl)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1
InChIInChI=1S/C20H12ClF2NO3S/c21-12-2-1-3-13(23)16(12)11-8-14(25)24-17-15(9-4-6-10(22)7-5-9)19(20(26)27)28-18(11)17/h1-7,11H,8H2,(H,24,25)(H,26,27)
InChIKeyVPBMTMNTDWWLBB-UHFFFAOYSA-N
MW419.84 g/mol
LogP5.52
Rot. Bonds3

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

7-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 16765881) has the molecular formula C20H12ClF2NO3S and a molecular weight of 419.84 g/mol. Its IUPAC name is 7-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID16765881
Molecular FormulaC20H12ClF2NO3S
Molecular Weight419.84 g/mol
Exact Mass419.02
IUPAC Name7-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2c(F)cccc2Cl)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1
InChIInChI=1S/C20H12ClF2NO3S/c21-12-2-1-3-13(23)16(12)11-8-14(25)24-17-15(9-4-6-10(22)7-5-9)19(20(26)27)28-18(11)17/h1-7,11H,8H2,(H,24,25)(H,26,27)
InChIKeyVPBMTMNTDWWLBB-UHFFFAOYSA-N
XLogP5.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.84
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
5-Oxo-3,7-diphenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765633
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
5-Oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 42647427
7-(4-Chlorophenyl)-3-(4-fluorophenyl)-5-oxo-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16764684
6-fluoro-2,5'-dioxo-3'-phenyl-5',6'-dihydro-4'H-spiro[indoline-3,7'-thieno[3,2-b]pyridine]-2'-carboxylic acid
CID 42653429
7-(3-Fluorophenyl)-3-(4-methylphenyl)-5-oxo-4H,5H,6H,7H-thieno[3,2-B]pyridine-2-carboxylic acid
CID 53047058
7-(5-Bromo-2-fluorophenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 42647425
5-Oxo-3-phenyl-7-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 42647426
7-(2,4-Difluorophenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 42647437
7-(2,3-Difluorophenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 42647439

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 16765881) is 7-(2-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is O=C1CC(c2c(F)cccc2Cl)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1.
What is the InChIKey of 7-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is VPBMTMNTDWWLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2NO3S/c21-12-2-1-3-13(23)16(12)11-8-14(25)24-17-15(9-4-6-10(22)7-5-9)19(20(26)27)28-18(11)17/h1-7,11H,8H2,(H,24,25)(H,26,27).
What are the key properties of 7-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 419.84 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 16765881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).