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

C24H21FN2O6S — CID 95061138

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

(7S)-7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061138) has the molecular formula C24H21FN2O6S and a molecular weight of 484.51 g/mol. Its IUPAC name is (7S)-7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95061138
• Molecular Formula: C24H21FN2O6S
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.11
• IUPAC Name: (7S)-7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)ccc1OCC(N)=O
• InChI: InChI=1S/C24H21FN2O6S/c1-2-32-17-9-13(5-8-16(17)33-11-18(26)28)15-10-19(29)27-21-20(12-3-6-14(25)7-4-12)23(24(30)31)34-22(15)21/h3-9,15H,2,10-11H2,1H3,(H2,26,28)(H,27,29)(H,30,31)/t15-/m0/s1
• InChIKey: NZSULYDJKHVJLR-HNNXBMFYSA-N
• XLogP: 3.99
• TPSA: 127.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7S)-7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061138) is (7S)-7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

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

The canonical SMILES for (7S)-7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(F)cc2)ccc1OCC(N)=O.

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

The InChIKey is NZSULYDJKHVJLR-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21FN2O6S/c1-2-32-17-9-13(5-8-16(17)33-11-18(26)28)15-10-19(29)27-21-20(12-3-6-14(25)7-4-12)23(24(30)31)34-22(15)21/h3-9,15H,2,10-11H2,1H3,(H2,26,28)(H,27,29)(H,30,31)/t15-/m0/s1.

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

(7S)-7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 484.51 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-3-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).