N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone

C26H38N4O2S — CID 167523374

About N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone

N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone (PubChem CID 167523374) has the molecular formula C26H38N4O2S and a molecular weight of 470.68 g/mol. Its IUPAC name is N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone
• PubChem CID: 167523374
• Molecular Formula: C26H38N4O2S
• Molecular Weight: 470.68 g/mol
• Exact Mass: 470.27
• IUPAC Name: N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone
• SMILES: C#Cc1csc2cncc(C(C#N)NC=O)c12.CC.CC(=O)N1C[C@H](C)C(C)(C)C1.CCC
• InChI: InChI=1S/C12H7N3OS.C9H17NO.C3H8.C2H6/c1-2-8-6-17-11-5-14-4-9(12(8)11)10(3-13)15-7-16;1-7-5-10(8(2)11)6-9(7,3)4;1-3-2;1-2/h1,4-7,10H,(H,15,16);7H,5-6H2,1-4H3;3H2,1-2H3;1-2H3/t;7-;;/m.0../s1
• InChIKey: AHSGCSDUDUATMH-NAQSFORMSA-N
• XLogP: 5.54
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.68
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone?

The IUPAC name of N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone (CID 167523374) is N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone.

What is the SMILES notation for N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone?

The canonical SMILES for N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone is C#Cc1csc2cncc(C(C#N)NC=O)c12.CC.CC(=O)N1C[C@H](C)C(C)(C)C1.CCC.

What is the InChIKey of N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone?

The InChIKey is AHSGCSDUDUATMH-NAQSFORMSA-N. The full InChI is InChI=1S/C12H7N3OS.C9H17NO.C3H8.C2H6/c1-2-8-6-17-11-5-14-4-9(12(8)11)10(3-13)15-7-16;1-7-5-10(8(2)11)6-9(7,3)4;1-3-2;1-2/h1,4-7,10H,(H,15,16);7H,5-6H2,1-4H3;3H2,1-2H3;1-2H3/t;7-;;/m.0../s1.

What are the key properties of N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone?

N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone has a molecular weight of 470.68 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyano-(3-ethynylthieno[2,3-c]pyridin-4-yl)methyl]formamide;ethane;propane;1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 167523374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).