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

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

(7R)-3-(4-methoxyphenyl)-7-(3-methoxy-2-prop-2-enoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061207) has the molecular formula C25H23NO6S and a molecular weight of 465.53 g/mol. Its IUPAC name is (7R)-3-(4-methoxyphenyl)-7-(3-methoxy-2-prop-2-enoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name	(7R)-3-(4-methoxyphenyl)-7-(3-methoxy-2-prop-2-enoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID	95061207
Molecular Formula	C25H23NO6S
Molecular Weight	465.53 g/mol
Exact Mass	465.12
IUPAC Name	(7R)-3-(4-methoxyphenyl)-7-(3-methoxy-2-prop-2-enoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILES	C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(OC)cc1
InChI	InChI=1S/C25H23NO6S/c1-4-12-32-22-16(6-5-7-18(22)31-3)17-13-19(27)26-21-20(24(25(28)29)33-23(17)21)14-8-10-15(30-2)11-9-14/h4-11,17H,1,12-13H2,2-3H3,(H,26,27)(H,28,29)/t17-/m1/s1
InChIKey	PTUXVYWNZKKKBK-QGZVFWFLSA-N
XLogP	5.17
TPSA	94.09 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (7R)-3-(4-methoxyphenyl)-7-(3-methoxy-2-prop-2-enoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061207) is (7R)-3-(4-methoxyphenyl)-7-(3-methoxy-2-prop-2-enoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7R)-3-(4-methoxyphenyl)-7-(3-methoxy-2-prop-2-enoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(OC)cc1.

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

The InChIKey is PTUXVYWNZKKKBK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23NO6S/c1-4-12-32-22-16(6-5-7-18(22)31-3)17-13-19(27)26-21-20(24(25(28)29)33-23(17)21)14-8-10-15(30-2)11-9-14/h4-11,17H,1,12-13H2,2-3H3,(H,26,27)(H,28,29)/t17-/m1/s1.

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

(7R)-3-(4-methoxyphenyl)-7-(3-methoxy-2-prop-2-enoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 465.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-(4-methoxyphenyl)-7-(3-methoxy-2-prop-2-enoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).