(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium

C15H20NO4S+ — CID 139820562

IUPAC(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium
SMILESCCC[S+](C)c1c(O)c2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C15H19NO4S/c1-5-6-21(4)14-13(17)9-7-11(19-2)12(20-3)8-10(9)16-15(14)18/h7-8H,5-6H2,1-4H3,(H-,16,17,18)/p+1
InChIKeyATWRLICKVFRSFY-UHFFFAOYSA-O
MW310.40 g/mol
LogP2.27
Rot. Bonds5

About (4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium

(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium (PubChem CID 139820562) has the molecular formula C15H20NO4S+ and a molecular weight of 310.40 g/mol. Its IUPAC name is (4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium.

Molecular Properties

Compound Name(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium
PubChem CID139820562
Molecular FormulaC15H20NO4S+
Molecular Weight310.40 g/mol
Exact Mass310.11
IUPAC Name(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium
SMILESCCC[S+](C)c1c(O)c2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C15H19NO4S/c1-5-6-21(4)14-13(17)9-7-11(19-2)12(20-3)8-10(9)16-15(14)18/h7-8H,5-6H2,1-4H3,(H-,16,17,18)/p+1
InChIKeyATWRLICKVFRSFY-UHFFFAOYSA-O
XLogP2.27
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium with MolForge

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

Launch Full Analysis

Related Compounds

butyl-[2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonyl)amino]ethyl]-methylazanium
CID 54675917
prop-2-enyl 4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxylate
CID 54732863
4-hydroxy-N-(3-hydroxypropyl)-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide
CID 54682415
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide
CID 54682420
N-[3-(diethylamino)propyl]-4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carboxamide;hydrochloride
CID 54733002
6,7-dimethoxy-1H-quinazoline-2,4-dione;hydrochloride
CID 139789848
3-fluoro-6,7-dimethoxy-4-methyl-1H-quinolin-2-one
CID 141228564
3-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonyl)amino]propyl-dimethylazanium
CID 54675903
butyl 4-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonyl)amino]benzoate
CID 54682431
6-chloro-4-hydroxy-7-methoxy-3-methylsulfonyl-1H-quinolin-2-one
CID 134910353
6,7-dimethoxy-3-propyl-1H-quinazoline-2,4-dione
CID 94075074
6-chloro-4-hydroxy-7-methoxy-2-oxo-1H-quinoline-3-carbonitrile
CID 134987165

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium?
The IUPAC name of (4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium (CID 139820562) is (4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium.
What is the SMILES notation for (4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium?
The canonical SMILES for (4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium is CCC[S+](C)c1c(O)c2cc(OC)c(OC)cc2[nH]c1=O.
What is the InChIKey of (4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium?
The InChIKey is ATWRLICKVFRSFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19NO4S/c1-5-6-21(4)14-13(17)9-7-11(19-2)12(20-3)8-10(9)16-15(14)18/h7-8H,5-6H2,1-4H3,(H-,16,17,18)/p+1.
What are the key properties of (4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium?
(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium has a molecular weight of 310.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-methyl-propylsulfanium is sourced from PubChem (CID 139820562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).