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

C17H19NOS — CID 50747412

IUPAC1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ccc(C2CCCN2C(=O)Cc2cccs2)cc1
InChIInChI=1S/C17H19NOS/c1-13-6-8-14(9-7-13)16-5-2-10-18(16)17(19)12-15-4-3-11-20-15/h3-4,6-9,11,16H,2,5,10,12H2,1H3
InChIKeyDPQIDDLRPZFVRE-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.96
Rot. Bonds3

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

1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 50747412) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID50747412
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1ccc(C2CCCN2C(=O)Cc2cccs2)cc1
InChIInChI=1S/C17H19NOS/c1-13-6-8-14(9-7-13)16-5-2-10-18(16)17(19)12-15-4-3-11-20-15/h3-4,6-9,11,16H,2,5,10,12H2,1H3
InChIKeyDPQIDDLRPZFVRE-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70761404
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 94016778
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 90564177
1-[(2R)-2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 124997340
N-[[4-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 110095732
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
2-[2-(4-methylphenyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 42946126
1-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 92731961
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75841513
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 81483813
3-methyl-1-(2-thiophen-2-ylacetyl)piperidine-2-carboxylic acid
CID 107069583
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119650884

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 50747412) is 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is Cc1ccc(C2CCCN2C(=O)Cc2cccs2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is DPQIDDLRPZFVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-13-6-8-14(9-7-13)16-5-2-10-18(16)17(19)12-15-4-3-11-20-15/h3-4,6-9,11,16H,2,5,10,12H2,1H3.
What are the key properties of 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 285.41 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 50747412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).