2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C25H28N4O3S — CID 68609788

About 2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 68609788) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 68609788
• Molecular Formula: C25H28N4O3S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.19
• IUPAC Name: 2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: N#Cc1c(NC(=O)C=Cc2ccccc2)sc2c1CCN(C(=O)OCCN1CCCCC1)C2
• InChI: InChI=1S/C25H28N4O3S/c26-17-21-20-11-14-29(25(31)32-16-15-28-12-5-2-6-13-28)18-22(20)33-24(21)27-23(30)10-9-19-7-3-1-4-8-19/h1,3-4,7-10H,2,5-6,11-16,18H2,(H,27,30)
• InChIKey: FUHXUCXZBHVLRS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 85.67 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	464.59
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of 2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 68609788) is 2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for 2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for 2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is N#Cc1c(NC(=O)C=Cc2ccccc2)sc2c1CCN(C(=O)OCCN1CCCCC1)C2.

What is the InChIKey of 2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is FUHXUCXZBHVLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c26-17-21-20-11-14-29(25(31)32-16-15-28-12-5-2-6-13-28)18-22(20)33-24(21)27-23(30)10-9-19-7-3-1-4-8-19/h1,3-4,7-10H,2,5-6,11-16,18H2,(H,27,30).

What are the key properties of 2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperidin-1-ylethyl 3-cyano-2-(3-phenylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 68609788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).