3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one

C16H18N2OS — CID 158930235

IUPAC3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one
SMILESO=C(CCC1CCCN1)c1ccnc2c(S)cccc12
InChIInChI=1S/C16H18N2OS/c19-14(7-6-11-3-2-9-17-11)12-8-10-18-16-13(12)4-1-5-15(16)20/h1,4-5,8,10-11,17,20H,2-3,6-7,9H2
InChIKeyJIYPOBRBUIAYRJ-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.24
Rot. Bonds4

About 3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one

3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one (PubChem CID 158930235) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one
PubChem CID158930235
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one
SMILESO=C(CCC1CCCN1)c1ccnc2c(S)cccc12
InChIInChI=1S/C16H18N2OS/c19-14(7-6-11-3-2-9-17-11)12-8-10-18-16-13(12)4-1-5-15(16)20/h1,4-5,8,10-11,17,20H,2-3,6-7,9H2
InChIKeyJIYPOBRBUIAYRJ-UHFFFAOYSA-N
XLogP3.24
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-1-yl-3-piperidin-2-ylpropan-1-one
CID 116563794
2-piperidin-2-yl-1-[8-(trifluoromethyl)quinolin-4-yl]ethanol
CID 90669195
3-piperidin-3-yl-1-quinolin-4-ylpropan-1-one;hydrochloride
CID 24843603
1-[2-(2-methoxyethoxy)phenyl]-3-piperidin-2-ylpropan-1-one
CID 116563723
3-piperidin-2-yl-N-(pyridin-3-ylmethyl)propanamide
CID 62209973
3-piperidin-2-yl-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 116563717
5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one
CID 161319830
1-(4-methylphenyl)-3-piperidin-2-ylpropan-1-one
CID 116563575
(E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 67586557
N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119846944
8-methyl-N-(1-piperidin-2-ylpropan-2-yl)quinolin-5-amine
CID 79537260
1-(2,4-dimethoxyphenyl)-3-piperidin-2-ylpropan-1-one
CID 116563552

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one?
The IUPAC name of 3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one (CID 158930235) is 3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one.
What is the SMILES notation for 3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one?
The canonical SMILES for 3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one is O=C(CCC1CCCN1)c1ccnc2c(S)cccc12.
What is the InChIKey of 3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one?
The InChIKey is JIYPOBRBUIAYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c19-14(7-6-11-3-2-9-17-11)12-8-10-18-16-13(12)4-1-5-15(16)20/h1,4-5,8,10-11,17,20H,2-3,6-7,9H2.
What are the key properties of 3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one?
3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one has a molecular weight of 286.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one is sourced from PubChem (CID 158930235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).