3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

C18H14FN3O3S — CID 52995954

IUPAC3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCn1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)cn1
InChIInChI=1S/C18H14FN3O3S/c1-22-8-10(7-20-22)12-6-13(23)21-15-14(9-3-2-4-11(19)5-9)17(18(24)25)26-16(12)15/h2-5,7-8,12H,6H2,1H3,(H,21,23)(H,24,25)
InChIKeyQSKVCDGOLQVDQM-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.46
Rot. Bonds3

About 3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 52995954) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID52995954
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCn1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)cn1
InChIInChI=1S/C18H14FN3O3S/c1-22-8-10(7-20-22)12-6-13(23)21-15-14(9-3-2-4-11(19)5-9)17(18(24)25)26-16(12)15/h2-5,7-8,12H,6H2,1H3,(H,21,23)(H,24,25)
InChIKeyQSKVCDGOLQVDQM-UHFFFAOYSA-N
XLogP3.46
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.46
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-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 52995954) is 3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is Cn1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)cn1.
What is the InChIKey of 3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is QSKVCDGOLQVDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c1-22-8-10(7-20-22)12-6-13(23)21-15-14(9-3-2-4-11(19)5-9)17(18(24)25)26-16(12)15/h2-5,7-8,12H,6H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-7-(1-methylpyrazol-4-yl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 52995954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).