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

C22H25N3O3S — CID 11596724

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

ethyl 3-cyano-2-[(3-methyl-3-phenylbutanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11596724) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is ethyl 3-cyano-2-[(3-methyl-3-phenylbutanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-cyano-2-[(3-methyl-3-phenylbutanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 11596724
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: ethyl 3-cyano-2-[(3-methyl-3-phenylbutanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)CC(C)(C)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C22H25N3O3S/c1-4-28-21(27)25-11-10-16-17(13-23)20(29-18(16)14-25)24-19(26)12-22(2,3)15-8-6-5-7-9-15/h5-9H,4,10-12,14H2,1-3H3,(H,24,26)
• InChIKey: YVQANBWUHBRXPI-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 3-cyano-2-[(3-methyl-3-phenylbutanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11596724) is ethyl 3-cyano-2-[(3-methyl-3-phenylbutanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

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

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

The InChIKey is YVQANBWUHBRXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-28-21(27)25-11-10-16-17(13-23)20(29-18(16)14-25)24-19(26)12-22(2,3)15-8-6-5-7-9-15/h5-9H,4,10-12,14H2,1-3H3,(H,24,26).

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

ethyl 3-cyano-2-[(3-methyl-3-phenylbutanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 4.44, 5 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-methyl-3-phenylbutanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11596724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).