1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C15H16N2OS — CID 168671135

IUPAC1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1cnc2ccccc2c1
InChIInChI=1S/C15H16N2OS/c18-15-6-12(10-19)9-17(15)8-11-5-13-3-1-2-4-14(13)16-7-11/h1-5,7,12,19H,6,8-10H2
InChIKeyGXABDANPVIASJV-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.51
Rot. Bonds3

About 1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671135) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671135
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1Cc1cnc2ccccc2c1
InChIInChI=1S/C15H16N2OS/c18-15-6-12(10-19)9-17(15)8-11-5-13-3-1-2-4-14(13)16-7-11/h1-5,7,12,19H,6,8-10H2
InChIKeyGXABDANPVIASJV-UHFFFAOYSA-N
XLogP2.51
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-oxo-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673804
5-oxo-1-(quinolin-3-ylmethyl)pyrrolidine-3-sulfonamide
CID 168718375
1-(1H-indol-5-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671071
1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671137
4-(chloromethyl)-1-(2-quinolin-6-ylethyl)pyrrolidin-2-one
CID 168508323
2-(naphthalen-2-ylmethyl)-8-(quinolin-3-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398287
1-[(2,6-difluorophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671051
methyl 5-oxo-1-(2-quinolin-3-ylethyl)pyrrolidine-3-carboxylate
CID 168694192
[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 168682169
1-[2-(1H-indazol-5-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670961
1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671011
1-[(2-pyrrolidin-1-ylphenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671103

Frequently Asked Questions

What is the IUPAC name of 1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671135) is 1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1Cc1cnc2ccccc2c1.
What is the InChIKey of 1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is GXABDANPVIASJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c18-15-6-12(10-19)9-17(15)8-11-5-13-3-1-2-4-14(13)16-7-11/h1-5,7,12,19H,6,8-10H2.
What are the key properties of 1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 272.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(quinolin-3-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).