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

C24H22FNO5S — CID 53047271

IUPAC3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)cc1OC(C)C
InChIInChI=1S/C24H22FNO5S/c1-12(2)31-18-10-13(7-8-17(18)30-3)16-11-19(27)26-21-20(14-5-4-6-15(25)9-14)23(24(28)29)32-22(16)21/h4-10,12,16H,11H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyQJLSPXKKWWNDSD-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.52
Rot. Bonds6

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

3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53047271) has the molecular formula C24H22FNO5S and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53047271
Molecular FormulaC24H22FNO5S
Molecular Weight455.51 g/mol
Exact Mass455.12
IUPAC Name3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)cc1OC(C)C
InChIInChI=1S/C24H22FNO5S/c1-12(2)31-18-10-13(7-8-17(18)30-3)16-11-19(27)26-21-20(14-5-4-6-15(25)9-14)23(24(28)29)32-22(16)21/h4-10,12,16H,11H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyQJLSPXKKWWNDSD-UHFFFAOYSA-N
XLogP5.52
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53047271) is 3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1ccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)cc1OC(C)C.
What is the InChIKey of 3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is QJLSPXKKWWNDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5S/c1-12(2)31-18-10-13(7-8-17(18)30-3)16-11-19(27)26-21-20(14-5-4-6-15(25)9-14)23(24(28)29)32-22(16)21/h4-10,12,16H,11H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53047271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).