[4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium

C24H31N2O6S+ — CID 54706110

IUPAC[4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
SMILESCOc1cc(OCC[S+](C)c2c(O)c3cccnc3n(CC(C)C)c2=O)cc(OC)c1OC
InChIInChI=1S/C24H30N2O6S/c1-15(2)14-26-23-17(8-7-9-25-23)20(27)22(24(26)28)33(6)11-10-32-16-12-18(29-3)21(31-5)19(13-16)30-4/h7-9,12-13,15H,10-11,14H2,1-6H3/p+1
InChIKeyRCAJRTSNHCXNHC-UHFFFAOYSA-O
MW475.59 g/mol
LogP3.47
Rot. Bonds10

About [4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium

[4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium (PubChem CID 54706110) has the molecular formula C24H31N2O6S+ and a molecular weight of 475.59 g/mol. Its IUPAC name is [4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium.

Molecular Properties

Compound Name[4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
PubChem CID54706110
Molecular FormulaC24H31N2O6S+
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC Name[4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
SMILESCOc1cc(OCC[S+](C)c2c(O)c3cccnc3n(CC(C)C)c2=O)cc(OC)c1OC
InChIInChI=1S/C24H30N2O6S/c1-15(2)14-26-23-17(8-7-9-25-23)20(27)22(24(26)28)33(6)11-10-32-16-12-18(29-3)21(31-5)19(13-16)30-4/h7-9,12-13,15H,10-11,14H2,1-6H3/p+1
InChIKeyRCAJRTSNHCXNHC-UHFFFAOYSA-O
XLogP3.47
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706105
(1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706109
(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706101
(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium
CID 54706102
(1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium
CID 54706093
7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate
CID 21036607
4-amino-1-(2-methylpropyl)-2-oxo-1,8-naphthyridine-3-carboxylic acid
CID 20524655
2-oxo-3-phenyliodonio-1-[(3,4,5-trimethoxyphenyl)methyl]-1,8-naphthyridin-4-olate
CID 87903496
3-[2-(2,4-dimethoxyphenyl)acetyl]-4-hydroxy-1-phenyl-1,8-naphthyridin-2-one
CID 54676206
(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium
CID 54723330
2-[(2-methoxyphenyl)methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine
CID 117165282
2-[(3,4,5-trimethoxyphenoxy)methyl]pyridine
CID 121304269

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
The IUPAC name of [4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium (CID 54706110) is [4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium.
What is the SMILES notation for [4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
The canonical SMILES for [4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium is COc1cc(OCC[S+](C)c2c(O)c3cccnc3n(CC(C)C)c2=O)cc(OC)c1OC.
What is the InChIKey of [4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
The InChIKey is RCAJRTSNHCXNHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N2O6S/c1-15(2)14-26-23-17(8-7-9-25-23)20(27)22(24(26)28)33(6)11-10-32-16-12-18(29-3)21(31-5)19(13-16)30-4/h7-9,12-13,15H,10-11,14H2,1-6H3/p+1.
What are the key properties of [4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
[4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium has a molecular weight of 475.59 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium is sourced from PubChem (CID 54706110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).