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

C25H24N4O3S — CID 11626754

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

pyridin-4-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11626754) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is pyridin-4-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: pyridin-4-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 11626754
• Molecular Formula: C25H24N4O3S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.16
• IUPAC Name: pyridin-4-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCc1ccncc1)C2)c1ccccc1
• InChI: InChI=1S/C25H24N4O3S/c1-17(19-5-3-2-4-6-19)13-23(30)28-24-21(14-26)20-9-12-29(15-22(20)33-24)25(31)32-16-18-7-10-27-11-8-18/h2-8,10-11,17H,9,12-13,15-16H2,1H3,(H,28,30)
• InChIKey: OOCHYCXBMDBIBT-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of pyridin-4-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11626754) is pyridin-4-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for pyridin-4-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCc1ccncc1)C2)c1ccccc1.

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

The InChIKey is OOCHYCXBMDBIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-17(19-5-3-2-4-6-19)13-23(30)28-24-21(14-26)20-9-12-29(15-22(20)33-24)25(31)32-16-18-7-10-27-11-8-18/h2-8,10-11,17H,9,12-13,15-16H2,1H3,(H,28,30).

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

pyridin-4-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 460.56 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-4-ylmethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11626754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).