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

C24H23NO5S — CID 53047179

IUPAC3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCCCOc1cccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(OC)cc2)c1
InChIInChI=1S/C24H23NO5S/c1-3-11-30-17-6-4-5-15(12-17)18-13-19(26)25-21-20(23(24(27)28)31-22(18)21)14-7-9-16(29-2)10-8-14/h4-10,12,18H,3,11,13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyLOLIUGKVKNAMJJ-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.38
Rot. Bonds7

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

3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53047179) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53047179
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCCCOc1cccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(OC)cc2)c1
InChIInChI=1S/C24H23NO5S/c1-3-11-30-17-6-4-5-15(12-17)18-13-19(26)25-21-20(23(24(27)28)31-22(18)21)14-7-9-16(29-2)10-8-14/h4-10,12,18H,3,11,13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyLOLIUGKVKNAMJJ-UHFFFAOYSA-N
XLogP5.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,6-Difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid
CID 23602075
Methyl 3-benzamido-5-(4-ethoxyphenyl)thiophene-2-carboxylate
CID 16012511
(4-Acetamidophenyl) 2-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 137634032
5-(4-Butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 56643007
5-(4-Butoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 56643018
5-(4-Propoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 56643023
3-(2-Methoxyphenyl)-7-[4-(prop-2-EN-1-yloxy)phenyl]-4H,5H,6H,7H-thieno[3,2-B]pyridin-5-one
CID 22587153
7-(4-Hydroxyphenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765698
7-(3-Hydroxyphenyl)-5-oxo-3-phenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765699
7-(Furan-2-yl)-5-hydroxy-3-phenyl-6,7-dihydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 52996062
4-[(4-Methylbenzoyl)amino]-5-(4-propan-2-ylphenoxy)thiophene-2-carboxylic acid
CID 177648685
5-(4-Ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 23602076

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53047179) is 3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CCCOc1cccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(OC)cc2)c1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is LOLIUGKVKNAMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-3-11-30-17-6-4-5-15(12-17)18-13-19(26)25-21-20(23(24(27)28)31-22(18)21)14-7-9-16(29-2)10-8-14/h4-10,12,18H,3,11,13H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 437.52 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-oxo-7-(3-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53047179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).