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

C17H20N2OS — CID 167946409

IUPAC2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone
SMILESO=C(CC1CCCN1CCc1ccncc1)c1cccs1
InChIInChI=1S/C17H20N2OS/c20-16(17-4-2-12-21-17)13-15-3-1-10-19(15)11-7-14-5-8-18-9-6-14/h2,4-6,8-9,12,15H,1,3,7,10-11,13H2
InChIKeySMHNCSWXBAMNTG-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.42
Rot. Bonds6

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

2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone (PubChem CID 167946409) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone
PubChem CID167946409
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone
SMILESO=C(CC1CCCN1CCc1ccncc1)c1cccs1
InChIInChI=1S/C17H20N2OS/c20-16(17-4-2-12-21-17)13-15-3-1-10-19(15)11-7-14-5-8-18-9-6-14/h2,4-6,8-9,12,15H,1,3,7,10-11,13H2
InChIKeySMHNCSWXBAMNTG-UHFFFAOYSA-N
XLogP3.42
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]acetic acid
CID 61372298
2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone
CID 99978766
1-[1-(2-phenylethyl)pyrrolidin-2-yl]propan-2-one
CID 79546481
[1-(2-pyridin-4-ylethyl)piperidin-2-yl]methanol
CID 60649309
[1-(2-pyridin-4-ylethyl)azepan-2-yl]methanol
CID 116637315
2-[(2S)-1-piperidin-1-ylsulfonylpyrrolidin-2-yl]-1-thiophen-2-ylethanone
CID 97340121
2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone
CID 95974386
2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone
CID 75517761
1-(2-pyridin-4-ylethyl)piperidine-2-carbaldehyde
CID 62656422
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-thiophen-2-ylethanone
CID 43228899
1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996955
N-ethyl-N-methyl-2-(2-oxo-2-thiophen-2-ylethyl)pyrrolidine-1-sulfonamide
CID 75448273

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone (CID 167946409) is 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone is O=C(CC1CCCN1CCc1ccncc1)c1cccs1.
What is the InChIKey of 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone?
The InChIKey is SMHNCSWXBAMNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c20-16(17-4-2-12-21-17)13-15-3-1-10-19(15)11-7-14-5-8-18-9-6-14/h2,4-6,8-9,12,15H,1,3,7,10-11,13H2.
What are the key properties of 2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone?
2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone has a molecular weight of 300.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 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-ylethanone is sourced from PubChem (CID 167946409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).