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

C20H13F2NO3S — CID 53047243

IUPAC3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2cccc(F)c2)c2sc(C(=O)O)c(-c3cccc(F)c3)c2N1
InChIInChI=1S/C20H13F2NO3S/c21-12-5-1-3-10(7-12)14-9-15(24)23-17-16(11-4-2-6-13(22)8-11)19(20(25)26)27-18(14)17/h1-8,14H,9H2,(H,23,24)(H,25,26)
InChIKeyMTGZRISMLIJBJZ-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.87
Rot. Bonds3

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

3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53047243) has the molecular formula C20H13F2NO3S and a molecular weight of 385.39 g/mol. Its IUPAC name is 3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53047243
Molecular FormulaC20H13F2NO3S
Molecular Weight385.39 g/mol
Exact Mass385.06
IUPAC Name3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2cccc(F)c2)c2sc(C(=O)O)c(-c3cccc(F)c3)c2N1
InChIInChI=1S/C20H13F2NO3S/c21-12-5-1-3-10(7-12)14-9-15(24)23-17-16(11-4-2-6-13(22)8-11)19(20(25)26)27-18(14)17/h1-8,14H,9H2,(H,23,24)(H,25,26)
InChIKeyMTGZRISMLIJBJZ-UHFFFAOYSA-N
XLogP4.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53047243) is 3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is O=C1CC(c2cccc(F)c2)c2sc(C(=O)O)c(-c3cccc(F)c3)c2N1.
What is the InChIKey of 3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is MTGZRISMLIJBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2NO3S/c21-12-5-1-3-10(7-12)14-9-15(24)23-17-16(11-4-2-6-13(22)8-11)19(20(25)26)27-18(14)17/h1-8,14H,9H2,(H,23,24)(H,25,26).
What are the key properties of 3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 385.39 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53047243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).