2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C25H27N5O3S — CID 11547448

About 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11547448) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 11547448
• Molecular Formula: C25H27N5O3S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.18
• IUPAC Name: 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: Cc1nccn1CCOC(=O)N1CCc2c(sc(NC(=O)CC(C)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C25H27N5O3S/c1-17(19-6-4-3-5-7-19)14-23(31)28-24-21(15-26)20-8-10-30(16-22(20)34-24)25(32)33-13-12-29-11-9-27-18(29)2/h3-7,9,11,17H,8,10,12-14,16H2,1-2H3,(H,28,31)
• InChIKey: ATMOQTHXJPXBAS-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11547448) is 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is Cc1nccn1CCOC(=O)N1CCc2c(sc(NC(=O)CC(C)c3ccccc3)c2C#N)C1.

What is the InChIKey of 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is ATMOQTHXJPXBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-17(19-6-4-3-5-7-19)14-23(31)28-24-21(15-26)20-8-10-30(16-22(20)34-24)25(32)33-13-12-29-11-9-27-18(29)2/h3-7,9,11,17H,8,10,12-14,16H2,1-2H3,(H,28,31).

What are the key properties of 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11547448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).