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

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

(7S)-3-(4-methylphenyl)-5-oxo-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061016) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is (7S)-3-(4-methylphenyl)-5-oxo-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name	(7S)-3-(4-methylphenyl)-5-oxo-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID	95061016
Molecular Formula	C24H19NO4S
Molecular Weight	417.49 g/mol
Exact Mass	417.10
IUPAC Name	(7S)-3-(4-methylphenyl)-5-oxo-7-(4-prop-2-ynoxyphenyl)-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)cc1
InChI	InChI=1S/C24H19NO4S/c1-3-12-29-17-10-8-15(9-11-17)18-13-19(26)25-21-20(16-6-4-14(2)5-7-16)23(24(27)28)30-22(18)21/h1,4-11,18H,12-13H2,2H3,(H,25,26)(H,27,28)/t18-/m0/s1
InChIKey	YIBWKJXPTHMZNS-SFHVURJKSA-N
XLogP	4.91
TPSA	75.63 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (7S)-3-(4-methylphenyl)-5-oxo-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061016) is (7S)-3-(4-methylphenyl)-5-oxo-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7S)-3-(4-methylphenyl)-5-oxo-7-(4-prop-2-ynoxyphenyl)-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)cc1.

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

The InChIKey is YIBWKJXPTHMZNS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-3-12-29-17-10-8-15(9-11-17)18-13-19(26)25-21-20(16-6-4-14(2)5-7-16)23(24(27)28)30-22(18)21/h1,4-11,18H,12-13H2,2H3,(H,25,26)(H,27,28)/t18-/m0/s1.

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

(7S)-3-(4-methylphenyl)-5-oxo-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 417.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(4-methylphenyl)-5-oxo-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).