5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine

C23H31N3OS — CID 166571768

About 5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine

5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (PubChem CID 166571768) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is 5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.

Molecular Properties

• Compound Name: 5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
• PubChem CID: 166571768
• Molecular Formula: C23H31N3OS
• Molecular Weight: 397.59 g/mol
• Exact Mass: 397.22
• IUPAC Name: 5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
• SMILES: [C-]#[N+]c1cscc1CCC1(COCC)CCN(C(C)(C)c2ccc(C)nc2)C1
• InChI: InChI=1S/C23H31N3OS/c1-6-27-17-23(10-9-19-14-28-15-21(19)24-5)11-12-26(16-23)22(3,4)20-8-7-18(2)25-13-20/h7-8,13-15H,6,9-12,16-17H2,1-4H3
• InChIKey: JSRCAFPLFAPBDO-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 29.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?

The IUPAC name of 5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (CID 166571768) is 5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.

What is the SMILES notation for 5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?

The canonical SMILES for 5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is [C-]#[N+]c1cscc1CCC1(COCC)CCN(C(C)(C)c2ccc(C)nc2)C1.

What is the InChIKey of 5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?

The InChIKey is JSRCAFPLFAPBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-6-27-17-23(10-9-19-14-28-15-21(19)24-5)11-12-26(16-23)22(3,4)20-8-7-18(2)25-13-20/h7-8,13-15H,6,9-12,16-17H2,1-4H3.

What are the key properties of 5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine?

5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine has a molecular weight of 397.59 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(ethoxymethyl)-3-[2-(4-isocyanothiophen-3-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is sourced from PubChem (CID 166571768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).