2-pyridin-4-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C25H25N5O3S — CID 11662916

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

2-pyridin-4-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11662916) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-pyridin-4-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 2-pyridin-4-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 11662916
• Molecular Formula: C25H25N5O3S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.17
• IUPAC Name: 2-pyridin-4-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1ccncc1)C2)c1ccccn1
• InChI: InChI=1S/C25H25N5O3S/c1-17(21-4-2-3-9-28-21)14-23(31)29-24-20(15-26)19-7-12-30(16-22(19)34-24)25(32)33-13-8-18-5-10-27-11-6-18/h2-6,9-11,17H,7-8,12-14,16H2,1H3,(H,29,31)
• InChIKey: GMCDKZGGJKHVLG-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 108.21 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	475.57
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-pyridin-4-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11662916) is 2-pyridin-4-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for 2-pyridin-4-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCCc1ccncc1)C2)c1ccccn1.

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

The InChIKey is GMCDKZGGJKHVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-17(21-4-2-3-9-28-21)14-23(31)29-24-20(15-26)19-7-12-30(16-22(19)34-24)25(32)33-13-8-18-5-10-27-11-6-18/h2-6,9-11,17H,7-8,12-14,16H2,1H3,(H,29,31).

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

2-pyridin-4-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-4-ylethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11662916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).