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

C24H22N2O7S — CID 95061245

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

(7R)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061245) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is (7R)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95061245
• Molecular Formula: C24H22N2O7S
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.11
• IUPAC Name: (7R)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@H]3c2ccc(OCC(N)=O)c(OC)c2)cc1
• InChI: InChI=1S/C24H22N2O7S/c1-31-14-6-3-12(4-7-14)20-21-22(34-23(20)24(29)30)15(10-19(28)26-21)13-5-8-16(17(9-13)32-2)33-11-18(25)27/h3-9,15H,10-11H2,1-2H3,(H2,25,27)(H,26,28)(H,29,30)/t15-/m1/s1
• InChIKey: VQAJQHWOAVOXQY-OAHLLOKOSA-N
• XLogP: 3.47
• TPSA: 137.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061245) is (7R)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7R)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@H]3c2ccc(OCC(N)=O)c(OC)c2)cc1.

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

The InChIKey is VQAJQHWOAVOXQY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-31-14-6-3-12(4-7-14)20-21-22(34-23(20)24(29)30)15(10-19(28)26-21)13-5-8-16(17(9-13)32-2)33-11-18(25)27/h3-9,15H,10-11H2,1-2H3,(H2,25,27)(H,26,28)(H,29,30)/t15-/m1/s1.

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

(7R)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 482.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).