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

C25H24N2O6S — CID 53047046

IUPAC7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)ccc1OCC(N)=O
InChIInChI=1S/C25H24N2O6S/c1-3-32-18-10-15(8-9-17(18)33-12-19(26)28)16-11-20(29)27-22-21(14-6-4-13(2)5-7-14)24(25(30)31)34-23(16)22/h4-10,16H,3,11-12H2,1-2H3,(H2,26,28)(H,27,29)(H,30,31)
InChIKeyJDSZPZGPLHXUDO-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.16
Rot. Bonds8

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

7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53047046) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is 7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-methylphenyl)-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-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53047046
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)ccc1OCC(N)=O
InChIInChI=1S/C25H24N2O6S/c1-3-32-18-10-15(8-9-17(18)33-12-19(26)28)16-11-20(29)27-22-21(14-6-4-13(2)5-7-14)24(25(30)31)34-23(16)22/h4-10,16H,3,11-12H2,1-2H3,(H2,26,28)(H,27,29)(H,30,31)
InChIKeyJDSZPZGPLHXUDO-UHFFFAOYSA-N
XLogP4.16
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53047046) is 7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)ccc1OCC(N)=O.
What is the InChIKey of 7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is JDSZPZGPLHXUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-3-32-18-10-15(8-9-17(18)33-12-19(26)28)16-11-20(29)27-22-21(14-6-4-13(2)5-7-14)24(25(30)31)34-23(16)22/h4-10,16H,3,11-12H2,1-2H3,(H2,26,28)(H,27,29)(H,30,31).
What are the key properties of 7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 480.54 g/mol, XLogP of 4.16, 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-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53047046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).