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

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

(7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061033) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is (7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name	(7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID	95061033
Molecular Formula	C25H23NO5S
Molecular Weight	449.53 g/mol
Exact Mass	449.13
IUPAC Name	(7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILES	C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)cc1OC
InChI	InChI=1S/C25H23NO5S/c1-4-11-31-18-10-9-16(12-19(18)30-3)17-13-20(27)26-22-21(15-7-5-14(2)6-8-15)24(25(28)29)32-23(17)22/h4-10,12,17H,1,11,13H2,2-3H3,(H,26,27)(H,28,29)/t17-/m1/s1
InChIKey	IKMWEZWHAZNRKU-QGZVFWFLSA-N
XLogP	5.47
TPSA	84.86 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The IUPAC name of (7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061033) is (7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

What is the SMILES notation for (7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The canonical SMILES for (7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is C=CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)cc1OC.

What is the InChIKey of (7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The InChIKey is IKMWEZWHAZNRKU-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-4-11-31-18-10-9-16(12-19(18)30-3)17-13-20(27)26-22-21(15-7-5-14(2)6-8-15)24(25(28)29)32-23(17)22/h4-10,12,17H,1,11,13H2,2-3H3,(H,26,27)(H,28,29)/t17-/m1/s1.

What are the key properties of (7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

(7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 449.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).