1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one

C13H11ClN2OS — CID 168710443

IUPAC1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1cc(Cl)nc2ccccc12
InChIInChI=1S/C13H11ClN2OS/c14-12-6-11(16-7-8(18)5-13(16)17)9-3-1-2-4-10(9)15-12/h1-4,6,8,18H,5,7H2
InChIKeyINCLIRDBDWSYDZ-UHFFFAOYSA-N
MW278.76 g/mol
LogP2.92
Rot. Bonds1

About 1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one

1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168710443) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168710443
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1cc(Cl)nc2ccccc12
InChIInChI=1S/C13H11ClN2OS/c14-12-6-11(16-7-8(18)5-13(16)17)9-3-1-2-4-10(9)15-12/h1-4,6,8,18H,5,7H2
InChIKeyINCLIRDBDWSYDZ-UHFFFAOYSA-N
XLogP2.92
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(2-chloroquinolin-4-yl)pyrrolidin-2-one
CID 168701052
1-(2-chloroquinolin-4-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664003
1-(2-chlorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710154
1-(2-chloro-6-methyl-3-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168708954
1-quinazolin-2-yl-4-sulfanylpyrrolidin-2-one
CID 168710740
1-(1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710737
1-(3-chloro-2-hydroxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168710558
4-(azidomethyl)-1-(2-methylquinolin-4-yl)pyrrolidin-2-one
CID 168657014
1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709794
S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667426
1-(4-phenylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709962
1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709013

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one (CID 168710443) is 1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1cc(Cl)nc2ccccc12.
What is the InChIKey of 1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is INCLIRDBDWSYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c14-12-6-11(16-7-8(18)5-13(16)17)9-3-1-2-4-10(9)15-12/h1-4,6,8,18H,5,7H2.
What are the key properties of 1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one?
1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 278.76 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroquinolin-4-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168710443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).