2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C26H24N4O4S — CID 68607688

About 2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 68607688) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 68607688
• Molecular Formula: C26H24N4O4S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.15
• IUPAC Name: 2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COc1cccc(CCOC(=O)N2CCc3c(sc(NC(=O)C=Cc4cccnc4)c3C#N)C2)c1
• InChI: InChI=1S/C26H24N4O4S/c1-33-20-6-2-4-18(14-20)10-13-34-26(32)30-12-9-21-22(15-27)25(35-23(21)17-30)29-24(31)8-7-19-5-3-11-28-16-19/h2-8,11,14,16H,9-10,12-13,17H2,1H3,(H,29,31)
• InChIKey: BEGIWYPNBYENQP-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 68607688) is 2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for 2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COc1cccc(CCOC(=O)N2CCc3c(sc(NC(=O)C=Cc4cccnc4)c3C#N)C2)c1.

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

The InChIKey is BEGIWYPNBYENQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-33-20-6-2-4-18(14-20)10-13-34-26(32)30-12-9-21-22(15-27)25(35-23(21)17-30)29-24(31)8-7-19-5-3-11-28-16-19/h2-8,11,14,16H,9-10,12-13,17H2,1H3,(H,29,31).

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

2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 488.57 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyphenyl)ethyl 3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 68607688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).