4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride

C12H18ClNOS — CID 67780498

IUPAC4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride
SMILESCC(=O)CC(c1cccs1)N1CCCC1.Cl
InChIInChI=1S/C12H17NOS.ClH/c1-10(14)9-11(12-5-4-8-15-12)13-6-2-3-7-13;/h4-5,8,11H,2-3,6-7,9H2,1H3;1H
InChIKeyNDWYXEYPSQSAJG-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.29
Rot. Bonds4

About 4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride

4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride (PubChem CID 67780498) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride
PubChem CID67780498
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride
SMILESCC(=O)CC(c1cccs1)N1CCCC1.Cl
InChIInChI=1S/C12H17NOS.ClH/c1-10(14)9-11(12-5-4-8-15-12)13-6-2-3-7-13;/h4-5,8,11H,2-3,6-7,9H2,1H3;1H
InChIKeyNDWYXEYPSQSAJG-UHFFFAOYSA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride with MolForge

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Related Compounds

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]propanamide;hydrochloride
CID 52984652
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CID 134057487
2-pyrrolidin-1-yl-2-thiophen-2-ylethanamine
CID 3733262
3-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide;hydrochloride
CID 52984511
2-methylsulfanyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 134057480
(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethanamine
CID 9079352
2-[acetyl(methyl)amino]-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 94091306
3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012410
(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride
CID 119831535
N-[4-[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methyl]phenyl]acetamide
CID 47009041
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride
CID 52984647
3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17011590

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride?
The IUPAC name of 4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride (CID 67780498) is 4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride.
What is the SMILES notation for 4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride?
The canonical SMILES for 4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride is CC(=O)CC(c1cccs1)N1CCCC1.Cl.
What is the InChIKey of 4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride?
The InChIKey is NDWYXEYPSQSAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS.ClH/c1-10(14)9-11(12-5-4-8-15-12)13-6-2-3-7-13;/h4-5,8,11H,2-3,6-7,9H2,1H3;1H.
What are the key properties of 4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride?
4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride has a molecular weight of 259.80 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-4-thiophen-2-ylbutan-2-one;hydrochloride is sourced from PubChem (CID 67780498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).