1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one

C18H16ClN2O2S+ — CID 139671049

IUPAC1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one
SMILESO=c1c([S+]2CCCC2)c(O)c2cccnc2n1-c1cccc(Cl)c1
InChIInChI=1S/C18H15ClN2O2S/c19-12-5-3-6-13(11-12)21-17-14(7-4-8-20-17)15(22)16(18(21)23)24-9-1-2-10-24/h3-8,11H,1-2,9-10H2/p+1
InChIKeyGPYJBPVKSHQSGQ-UHFFFAOYSA-O
MW359.86 g/mol
LogP3.52
Rot. Bonds2

About 1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one

1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one (PubChem CID 139671049) has the molecular formula C18H16ClN2O2S+ and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one
PubChem CID139671049
Molecular FormulaC18H16ClN2O2S+
Molecular Weight359.86 g/mol
Exact Mass359.06
IUPAC Name1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one
SMILESO=c1c([S+]2CCCC2)c(O)c2cccnc2n1-c1cccc(Cl)c1
InChIInChI=1S/C18H15ClN2O2S/c19-12-5-3-6-13(11-12)21-17-14(7-4-8-20-17)15(22)16(18(21)23)24-9-1-2-10-24/h3-8,11H,1-2,9-10H2/p+1
InChIKeyGPYJBPVKSHQSGQ-UHFFFAOYSA-O
XLogP3.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.52
H-Bond Donors ≤ 51
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)-3-dimethylsulfonio-2-oxo-1,8-naphthyridin-4-olate
CID 139671053
N-(3-chlorophenyl)-4-hydroxy-1-(3-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 54727140
1-(3,4-dichlorophenyl)-4-hydroxy-3-(2-hydroxypropyl)-1,8-naphthyridin-2-one
CID 54717823
N-(4-chlorophenyl)-4-hydroxy-1-(3-methoxyphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 54727141
4-hydroxy-1-phenyl-3-piperidin-1-ium-1-yl-1,8-naphthyridin-2-one hydroxide
CID 54706816
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
1-(3-chlorophenyl)-3-[(5-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 69373361
3-(4-bromobutyl)-1-(3,4-dichlorophenyl)-4-hydroxy-1,8-naphthyridin-2-one
CID 54737306
3-(cyclohexylmethyl)-4-hydroxy-1-phenyl-1,8-naphthyridin-2-one
CID 54735431
[4-hydroxy-1-(3-methoxycarbonylphenyl)-2-oxo-1,8-naphthyridin-3-yl]-phenyliodanium
CID 54697993

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one?
The IUPAC name of 1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one (CID 139671049) is 1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one is O=c1c([S+]2CCCC2)c(O)c2cccnc2n1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one?
The InChIKey is GPYJBPVKSHQSGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15ClN2O2S/c19-12-5-3-6-13(11-12)21-17-14(7-4-8-20-17)15(22)16(18(21)23)24-9-1-2-10-24/h3-8,11H,1-2,9-10H2/p+1.
What are the key properties of 1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one?
1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one has a molecular weight of 359.86 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-hydroxy-3-(thiolan-1-ium-1-yl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 139671049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).