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

C22H19NO4S — CID 53046928

IUPAC7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCCOc1cccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c1
InChIInChI=1S/C22H19NO4S/c1-2-27-15-10-6-9-14(11-15)16-12-17(24)23-19-18(13-7-4-3-5-8-13)21(22(25)26)28-20(16)19/h3-11,16H,2,12H2,1H3,(H,23,24)(H,25,26)
InChIKeyOGYWVQVROCEMKO-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.99
Rot. Bonds5

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

7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53046928) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is 7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53046928
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCCOc1cccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c1
InChIInChI=1S/C22H19NO4S/c1-2-27-15-10-6-9-14(11-15)16-12-17(24)23-19-18(13-7-4-3-5-8-13)21(22(25)26)28-20(16)19/h3-11,16H,2,12H2,1H3,(H,23,24)(H,25,26)
InChIKeyOGYWVQVROCEMKO-UHFFFAOYSA-N
XLogP4.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-{[4-(3-Ethoxyphenyl)-2,6-difluorophenyl]carbamoyl}thiophene-2-carboxylic acid
CID 23647299
Methyl 6-methyl-2-[4-(3-methylphenoxy)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2790670
(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
5-Oxo-3,7-diphenyl-4,5,6,7-tetrahydrothieno[3,2-b]pyridine-2-carboxylic acid
CID 16765633
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

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53046928) is 7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CCOc1cccc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)c1.
What is the InChIKey of 7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is OGYWVQVROCEMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-2-27-15-10-6-9-14(11-15)16-12-17(24)23-19-18(13-7-4-3-5-8-13)21(22(25)26)28-20(16)19/h3-11,16H,2,12H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 393.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53046928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).