1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate

C16H13ClN2O2S — CID 139671053

IUPAC1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate
SMILESC[S+](C)c1c([O-])c2cccnc2n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C16H13ClN2O2S/c1-22(2)14-13(20)12-7-4-8-18-15(12)19(16(14)21)11-6-3-5-10(17)9-11/h3-9H,1-2H3
InChIKeyMJSBDVABWCQFSP-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.35
Rot. Bonds2

About 1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate

1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate (PubChem CID 139671053) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate
PubChem CID139671053
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate
SMILESC[S+](C)c1c([O-])c2cccnc2n(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C16H13ClN2O2S/c1-22(2)14-13(20)12-7-4-8-18-15(12)19(16(14)21)11-6-3-5-10(17)9-11/h3-9H,1-2H3
InChIKeyMJSBDVABWCQFSP-UHFFFAOYSA-N
XLogP2.35
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(3-chlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one
CID 54706809
1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one
CID 139671049
1-(3-chlorophenyl)-3-[(5-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 69373361
1-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyridin-3-one
CID 1483570
4-(3-chlorophenyl)-9-oxo-2,3-dihydropyrrolo[3,2-b][1,8]naphthyridine-1,2-dicarboxylic acid
CID 19890886
N-(3-chlorophenyl)-4-hydroxy-1-(3-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 54727140
2-(3-chlorophenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one
CID 10400502
1-(3-chlorophenyl)-3-(3-pyridin-4-ylpropyl)-1,8-naphthyridin-2-one
CID 18002648
4-chloro-3-nitro-1-phenyl-1,8-naphthyridin-2-one
CID 15665361
N-(4-chlorophenyl)-4-hydroxy-1-(3-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 54727141
1-(3-chlorophenyl)-N-phenylpyrazolo[5,4-b]pyridin-3-amine
CID 162402105
3-(3-chlorophenyl)-2-(2-methylpropyl)imidazo[4,5-b]pyridine
CID 117165988

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate?
The IUPAC name of 1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate (CID 139671053) is 1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate.
What is the SMILES notation for 1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate?
The canonical SMILES for 1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate is C[S+](C)c1c([O-])c2cccnc2n(-c2cccc(Cl)c2)c1=O.
What is the InChIKey of 1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate?
The InChIKey is MJSBDVABWCQFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-22(2)14-13(20)12-7-4-8-18-15(12)19(16(14)21)11-6-3-5-10(17)9-11/h3-9H,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate?
1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate has a molecular weight of 332.81 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate is sourced from PubChem (CID 139671053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).