N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide

C26H26N4O2S — CID 59301579

About N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide

N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide (PubChem CID 59301579) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
• PubChem CID: 59301579
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
• SMILES: CC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)CCc1cccnc1)C2)c1ccccc1
• InChI: InChI=1S/C26H26N4O2S/c1-18(20-7-3-2-4-8-20)14-24(31)29-26-22(15-27)21-11-13-30(17-23(21)33-26)25(32)10-9-19-6-5-12-28-16-19/h2-8,12,16,18H,9-11,13-14,17H2,1H3,(H,29,31)
• InChIKey: KKNPTXNPQAMXTQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide?

The IUPAC name of N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide (CID 59301579) is N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide.

What is the SMILES notation for N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide?

The canonical SMILES for N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide is CC(CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)CCc1cccnc1)C2)c1ccccc1.

What is the InChIKey of N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide?

The InChIKey is KKNPTXNPQAMXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18(20-7-3-2-4-8-20)14-24(31)29-26-22(15-27)21-11-13-30(17-23(21)33-26)25(32)10-9-19-6-5-12-28-16-19/h2-8,12,16,18H,9-11,13-14,17H2,1H3,(H,29,31).

What are the key properties of N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide?

N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide has a molecular weight of 458.59 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide is sourced from PubChem (CID 59301579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).