(2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C23H25N3O6S — CID 59345911

About (2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

(2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59345911) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: (2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 59345911
• Molecular Formula: C23H25N3O6S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.15
• IUPAC Name: (2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC(=O)OC)C2
• InChI: InChI=1S/C23H25N3O6S/c1-3-31-18-7-5-4-6-15(18)8-9-20(27)25-22-17(12-24)16-10-11-26(13-19(16)33-22)23(29)32-14-21(28)30-2/h4-7H,3,8-11,13-14H2,1-2H3,(H,25,27)
• InChIKey: VOKSPSNUZGXZDC-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 117.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of (2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59345911) is (2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for (2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for (2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC(=O)OC)C2.

What is the InChIKey of (2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is VOKSPSNUZGXZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-3-31-18-7-5-4-6-15(18)8-9-20(27)25-22-17(12-24)16-10-11-26(13-19(16)33-22)23(29)32-14-21(28)30-2/h4-7H,3,8-11,13-14H2,1-2H3,(H,25,27).

What are the key properties of (2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

(2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-2-oxoethyl) 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 59345911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).