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

C26H26N4O4S — CID 11857584

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

pyridin-4-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11857584) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is pyridin-4-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: pyridin-4-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 11857584
• Molecular Formula: C26H26N4O4S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.17
• IUPAC Name: pyridin-4-ylmethyl 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)OCc1ccncc1)C2
• InChI: InChI=1S/C26H26N4O4S/c1-2-33-22-6-4-3-5-19(22)7-8-24(31)29-25-21(15-27)20-11-14-30(16-23(20)35-25)26(32)34-17-18-9-12-28-13-10-18/h3-6,9-10,12-13H,2,7-8,11,14,16-17H2,1H3,(H,29,31)
• InChIKey: XZXOOZBLARYPGI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of pyridin-4-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11857584) is pyridin-4-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for pyridin-4-ylmethyl 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)OCc1ccncc1)C2.

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

The InChIKey is XZXOOZBLARYPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-2-33-22-6-4-3-5-19(22)7-8-24(31)29-25-21(15-27)20-11-14-30(16-23(20)35-25)26(32)34-17-18-9-12-28-13-10-18/h3-6,9-10,12-13H,2,7-8,11,14,16-17H2,1H3,(H,29,31).

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

pyridin-4-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-4-ylmethyl 3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11857584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).