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

C24H21NO5S — CID 42647442

IUPAC7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESC=CCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1OC
InChIInChI=1S/C24H21NO5S/c1-3-11-30-18-12-15(9-10-17(18)29-2)16-13-19(26)25-21-20(14-7-5-4-6-8-14)23(24(27)28)31-22(16)21/h3-10,12,16H,1,11,13H2,2H3,(H,25,26)(H,27,28)
InChIKeyYGEZDVLQHUTZIV-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.16
Rot. Bonds7

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

7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 42647442) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is 7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID42647442
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Name7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESC=CCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1OC
InChIInChI=1S/C24H21NO5S/c1-3-11-30-18-12-15(9-10-17(18)29-2)16-13-19(26)25-21-20(14-7-5-4-6-8-14)23(24(27)28)31-22(16)21/h3-10,12,16H,1,11,13H2,2H3,(H,25,26)(H,27,28)
InChIKeyYGEZDVLQHUTZIV-UHFFFAOYSA-N
XLogP5.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 42647442) is 7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is C=CCOc1cc(C2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1OC.
What is the InChIKey of 7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is YGEZDVLQHUTZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-3-11-30-18-12-15(9-10-17(18)29-2)16-13-19(26)25-21-20(14-7-5-4-6-8-14)23(24(27)28)31-22(16)21/h3-10,12,16H,1,11,13H2,2H3,(H,25,26)(H,27,28).
What are the key properties of 7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 435.50 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxy-3-prop-2-enoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 42647442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).