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

C18H12FNO3S2 — CID 16765721

IUPAC3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2ccsc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1
InChIInChI=1S/C18H12FNO3S2/c19-11-3-1-9(2-4-11)14-15-16(25-17(14)18(22)23)12(7-13(21)20-15)10-5-6-24-8-10/h1-6,8,12H,7H2,(H,20,21)(H,22,23)
InChIKeyNUSAWMDTTCVQHF-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.79
Rot. Bonds3

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

3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 16765721) has the molecular formula C18H12FNO3S2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID16765721
Molecular FormulaC18H12FNO3S2
Molecular Weight373.43 g/mol
Exact Mass373.02
IUPAC Name3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESO=C1CC(c2ccsc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1
InChIInChI=1S/C18H12FNO3S2/c19-11-3-1-9(2-4-11)14-15-16(25-17(14)18(22)23)12(7-13(21)20-15)10-5-6-24-8-10/h1-6,8,12H,7H2,(H,20,21)(H,22,23)
InChIKeyNUSAWMDTTCVQHF-UHFFFAOYSA-N
XLogP4.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 16765721) is 3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is O=C1CC(c2ccsc2)c2sc(C(=O)O)c(-c3ccc(F)cc3)c2N1.
What is the InChIKey of 3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is NUSAWMDTTCVQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO3S2/c19-11-3-1-9(2-4-11)14-15-16(25-17(14)18(22)23)12(7-13(21)20-15)10-5-6-24-8-10/h1-6,8,12H,7H2,(H,20,21)(H,22,23).
What are the key properties of 3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 373.43 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-oxo-7-thiophen-3-yl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 16765721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).