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

C20H13ClFNO3S — CID 16765700

IUPAC7-(2-chloro-6-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2c(F)cccc2Cl)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C20H13ClFNO3S/c21-12-7-4-8-13(22)16(12)11-9-14(24)23-17-15(10-5-2-1-3-6-10)19(20(25)26)27-18(11)17/h1-8,11H,9H2,(H,23,24)(H,25,26)
InChIKeyUTSBTBBSMCVTKB-UHFFFAOYSA-N
MW401.85 g/mol
LogP5.38
Rot. Bonds3

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

7-(2-chloro-6-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 16765700) has the molecular formula C20H13ClFNO3S and a molecular weight of 401.85 g/mol. Its IUPAC name is 7-(2-chloro-6-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-chloro-6-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID16765700
Molecular FormulaC20H13ClFNO3S
Molecular Weight401.85 g/mol
Exact Mass401.03
IUPAC Name7-(2-chloro-6-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2c(F)cccc2Cl)c2sc(C(=O)O)c(-c3ccccc3)c2N1
InChIInChI=1S/C20H13ClFNO3S/c21-12-7-4-8-13(22)16(12)11-9-14(24)23-17-15(10-5-2-1-3-6-10)19(20(25)26)27-18(11)17/h1-8,11H,9H2,(H,23,24)(H,25,26)
InChIKeyUTSBTBBSMCVTKB-UHFFFAOYSA-N
XLogP5.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-6-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(2-chloro-6-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 16765700) is 7-(2-chloro-6-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(2-chloro-6-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(2-chloro-6-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is O=C1CC(c2c(F)cccc2Cl)c2sc(C(=O)O)c(-c3ccccc3)c2N1.
What is the InChIKey of 7-(2-chloro-6-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is UTSBTBBSMCVTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFNO3S/c21-12-7-4-8-13(22)16(12)11-9-14(24)23-17-15(10-5-2-1-3-6-10)19(20(25)26)27-18(11)17/h1-8,11H,9H2,(H,23,24)(H,25,26).
What are the key properties of 7-(2-chloro-6-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(2-chloro-6-fluorophenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 401.85 g/mol, XLogP of 5.38, 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)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 16765700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).