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

C22H31ClN2OS — CID 162430520

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

5-[2-[3-[2-(4-chlorothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (PubChem CID 162430520) has the molecular formula C22H31ClN2OS and a molecular weight of 407.02 g/mol. Its IUPAC name is 5-[2-[3-[2-(4-chlorothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.

Molecular Properties

• Compound Name: 5-[2-[3-[2-(4-chlorothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
• PubChem CID: 162430520
• Molecular Formula: C22H31ClN2OS
• Molecular Weight: 407.02 g/mol
• Exact Mass: 406.18
• IUPAC Name: 5-[2-[3-[2-(4-chlorothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
• SMILES: CCOCC1(CCc2cscc2Cl)CCN(C(C)(C)c2ccc(C)nc2)C1
• InChI: InChI=1S/C22H31ClN2OS/c1-5-26-16-22(9-8-18-13-27-14-20(18)23)10-11-25(15-22)21(3,4)19-7-6-17(2)24-12-19/h6-7,12-14H,5,8-11,15-16H2,1-4H3
• InChIKey: BBLLKCWKRZFCJY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 25.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.02
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[2-[3-[2-(4-chlorothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine (CID 162430520) is 5-[2-[3-[2-(4-chlorothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine.

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

The canonical SMILES for 5-[2-[3-[2-(4-chlorothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is CCOCC1(CCc2cscc2Cl)CCN(C(C)(C)c2ccc(C)nc2)C1.

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

The InChIKey is BBLLKCWKRZFCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2OS/c1-5-26-16-22(9-8-18-13-27-14-20(18)23)10-11-25(15-22)21(3,4)19-7-6-17(2)24-12-19/h6-7,12-14H,5,8-11,15-16H2,1-4H3.

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

5-[2-[3-[2-(4-chlorothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine has a molecular weight of 407.02 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[2-(4-chlorothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine is sourced from PubChem (CID 162430520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).