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

C26H25N3O3S — CID 43993633

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

ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993633) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43993633
• Molecular Formula: C26H25N3O3S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.16
• IUPAC Name: ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)CC(c3ccccc3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C26H25N3O3S/c1-2-32-26(31)29-14-13-20-22(16-27)25(33-23(20)17-29)28-24(30)15-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21H,2,13-15,17H2,1H3,(H,28,30)
• InChIKey: UEZARQNJZGHYPF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993633) is ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)CC(c3ccccc3)c3ccccc3)c2C#N)C1.

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

The InChIKey is UEZARQNJZGHYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-2-32-26(31)29-14-13-20-22(16-27)25(33-23(20)17-29)28-24(30)15-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21H,2,13-15,17H2,1H3,(H,28,30).

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

ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).