4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one

C13H11NO3S — CID 54724801

IUPAC4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one
SMILESC#CCn1c(=O)c(S(C)=O)c(O)c2ccccc21
InChIInChI=1S/C13H11NO3S/c1-3-8-14-10-7-5-4-6-9(10)11(15)12(13(14)16)18(2)17/h1,4-7,15H,8H2,2H3
InChIKeyLZHHQNRPZYHBME-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.08
Rot. Bonds2

About 4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one

4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one (PubChem CID 54724801) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one
PubChem CID54724801
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one
SMILESC#CCn1c(=O)c(S(C)=O)c(O)c2ccccc21
InChIInChI=1S/C13H11NO3S/c1-3-8-14-10-7-5-4-6-9(10)11(15)12(13(14)16)18(2)17/h1,4-7,15H,8H2,2H3
InChIKeyLZHHQNRPZYHBME-UHFFFAOYSA-N
XLogP1.08
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one?
The IUPAC name of 4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one (CID 54724801) is 4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one.
What is the SMILES notation for 4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one?
The canonical SMILES for 4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one is C#CCn1c(=O)c(S(C)=O)c(O)c2ccccc21.
What is the InChIKey of 4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one?
The InChIKey is LZHHQNRPZYHBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-3-8-14-10-7-5-4-6-9(10)11(15)12(13(14)16)18(2)17/h1,4-7,15H,8H2,2H3.
What are the key properties of 4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one?
4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one has a molecular weight of 261.30 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylsulfinyl-1-prop-2-ynylquinolin-2-one is sourced from PubChem (CID 54724801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).