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

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

(7R)-3-(4-methylphenyl)-5-oxo-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95060995) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is (7R)-3-(4-methylphenyl)-5-oxo-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name	(7R)-3-(4-methylphenyl)-5-oxo-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID	95060995
Molecular Formula	C24H21NO4S
Molecular Weight	419.50 g/mol
Exact Mass	419.12
IUPAC Name	(7R)-3-(4-methylphenyl)-5-oxo-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILES	C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(C)cc1
InChI	InChI=1S/C24H21NO4S/c1-3-12-29-18-7-5-4-6-16(18)17-13-19(26)25-21-20(15-10-8-14(2)9-11-15)23(24(27)28)30-22(17)21/h3-11,17H,1,12-13H2,2H3,(H,25,26)(H,27,28)/t17-/m1/s1
InChIKey	SOWQCEZRVHWZLL-QGZVFWFLSA-N
XLogP	5.46
TPSA	75.63 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (7R)-3-(4-methylphenyl)-5-oxo-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95060995) is (7R)-3-(4-methylphenyl)-5-oxo-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7R)-3-(4-methylphenyl)-5-oxo-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(C)cc1.

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

The InChIKey is SOWQCEZRVHWZLL-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-3-12-29-18-7-5-4-6-16(18)17-13-19(26)25-21-20(15-10-8-14(2)9-11-15)23(24(27)28)30-22(17)21/h3-11,17H,1,12-13H2,2H3,(H,25,26)(H,27,28)/t17-/m1/s1.

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

(7R)-3-(4-methylphenyl)-5-oxo-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 419.50 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-(4-methylphenyl)-5-oxo-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95060995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).