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

C23H19FN2O6S — CID 53003503

IUPAC7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)ccc1OCC(N)=O
InChIInChI=1S/C23H19FN2O6S/c1-31-16-8-11(5-6-15(16)32-10-17(25)27)14-9-18(28)26-20-19(12-3-2-4-13(24)7-12)22(23(29)30)33-21(14)20/h2-8,14H,9-10H2,1H3,(H2,25,27)(H,26,28)(H,29,30)
InChIKeyFOPVOCHLAPEXGY-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.60
Rot. Bonds7

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

7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53003503) has the molecular formula C23H19FN2O6S and a molecular weight of 470.48 g/mol. Its IUPAC name is 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53003503
Molecular FormulaC23H19FN2O6S
Molecular Weight470.48 g/mol
Exact Mass470.09
IUPAC Name7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)ccc1OCC(N)=O
InChIInChI=1S/C23H19FN2O6S/c1-31-16-8-11(5-6-15(16)32-10-17(25)27)14-9-18(28)26-20-19(12-3-2-4-13(24)7-12)22(23(29)30)33-21(14)20/h2-8,14H,9-10H2,1H3,(H2,25,27)(H,26,28)(H,29,30)
InChIKeyFOPVOCHLAPEXGY-UHFFFAOYSA-N
XLogP3.60
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53003503) is 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)ccc1OCC(N)=O.
What is the InChIKey of 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is FOPVOCHLAPEXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O6S/c1-31-16-8-11(5-6-15(16)32-10-17(25)27)14-9-18(28)26-20-19(12-3-2-4-13(24)7-12)22(23(29)30)33-21(14)20/h2-8,14H,9-10H2,1H3,(H2,25,27)(H,26,28)(H,29,30).
What are the key properties of 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 470.48 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53003503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).