2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol

C17H22N2OS — CID 111858441

IUPAC2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
SMILESOC(CC1CCCN1CCc1ccncc1)c1cccs1
InChIInChI=1S/C17H22N2OS/c20-16(17-4-2-12-21-17)13-15-3-1-10-19(15)11-7-14-5-8-18-9-6-14/h2,4-6,8-9,12,15-16,20H,1,3,7,10-11,13H2
InChIKeyGDUCWAUBHLUFTJ-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.27
Rot. Bonds6

About 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol

2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol (PubChem CID 111858441) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
PubChem CID111858441
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
SMILESOC(CC1CCCN1CCc1ccncc1)c1cccs1
InChIInChI=1S/C17H22N2OS/c20-16(17-4-2-12-21-17)13-15-3-1-10-19(15)11-7-14-5-8-18-9-6-14/h2,4-6,8-9,12,15-16,20H,1,3,7,10-11,13H2
InChIKeyGDUCWAUBHLUFTJ-UHFFFAOYSA-N
XLogP3.27
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol?
The IUPAC name of 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol (CID 111858441) is 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol.
What is the SMILES notation for 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol?
The canonical SMILES for 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol is OC(CC1CCCN1CCc1ccncc1)c1cccs1.
What is the InChIKey of 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol?
The InChIKey is GDUCWAUBHLUFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c20-16(17-4-2-12-21-17)13-15-3-1-10-19(15)11-7-14-5-8-18-9-6-14/h2,4-6,8-9,12,15-16,20H,1,3,7,10-11,13H2.
What are the key properties of 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol?
2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol has a molecular weight of 302.44 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol is sourced from PubChem (CID 111858441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).