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

C24H21FN2O6S — CID 53003502

IUPAC7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)ccc1OCC(N)=O
InChIInChI=1S/C24H21FN2O6S/c1-2-32-17-9-12(6-7-16(17)33-11-18(26)28)15-10-19(29)27-21-20(13-4-3-5-14(25)8-13)23(24(30)31)34-22(15)21/h3-9,15H,2,10-11H2,1H3,(H2,26,28)(H,27,29)(H,30,31)
InChIKeyACIBZKZWYJOWSK-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.99
Rot. Bonds8

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

7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53003502) has the molecular formula C24H21FN2O6S and a molecular weight of 484.51 g/mol. Its IUPAC name is 7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-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-ethoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53003502
Molecular FormulaC24H21FN2O6S
Molecular Weight484.51 g/mol
Exact Mass484.11
IUPAC Name7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2cccc(F)c2)ccc1OCC(N)=O
InChIInChI=1S/C24H21FN2O6S/c1-2-32-17-9-12(6-7-16(17)33-11-18(26)28)15-10-19(29)27-21-20(13-4-3-5-14(25)8-13)23(24(30)31)34-22(15)21/h3-9,15H,2,10-11H2,1H3,(H2,26,28)(H,27,29)(H,30,31)
InChIKeyACIBZKZWYJOWSK-UHFFFAOYSA-N
XLogP3.99
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-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-ethoxyphenyl]-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-ethoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53003502) is 7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-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-ethoxyphenyl]-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-ethoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CCOc1cc(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-ethoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is ACIBZKZWYJOWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O6S/c1-2-32-17-9-12(6-7-16(17)33-11-18(26)28)15-10-19(29)27-21-20(13-4-3-5-14(25)8-13)23(24(30)31)34-22(15)21/h3-9,15H,2,10-11H2,1H3,(H2,26,28)(H,27,29)(H,30,31).
What are the key properties of 7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 484.51 g/mol, XLogP of 3.99, 8 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-ethoxyphenyl]-3-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53003502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).