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

C21H17NO4S — CID 53046912

IUPAC7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccccc1C1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1
InChIInChI=1S/C21H17NO4S/c1-26-15-10-6-5-9-13(15)14-11-16(23)22-18-17(12-7-3-2-4-8-12)20(21(24)25)27-19(14)18/h2-10,14H,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyHUAQAZSUGZZMKD-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.60
Rot. Bonds4

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

7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53046912) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53046912
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccccc1C1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1
InChIInChI=1S/C21H17NO4S/c1-26-15-10-6-5-9-13(15)14-11-16(23)22-18-17(12-7-3-2-4-8-12)20(21(24)25)27-19(14)18/h2-10,14H,11H2,1H3,(H,22,23)(H,24,25)
InChIKeyHUAQAZSUGZZMKD-UHFFFAOYSA-N
XLogP4.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(2-methoxyphenyl)-5-oxo-3-phenyl-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-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53046912) is 7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1ccccc1C1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccccc1.
What is the InChIKey of 7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is HUAQAZSUGZZMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-26-15-10-6-5-9-13(15)14-11-16(23)22-18-17(12-7-3-2-4-8-12)20(21(24)25)27-19(14)18/h2-10,14H,11H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 379.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53046912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).