(1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium

C23H29N2O6S+ — CID 54706109

IUPAC(1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
SMILESCCn1c(=O)c([S+](C)CCOc2cc(OC)c(OC)c(OC)c2)c(O)c2ccc(C)nc21
InChIInChI=1S/C23H28N2O6S/c1-7-25-22-16(9-8-14(2)24-22)19(26)21(23(25)27)32(6)11-10-31-15-12-17(28-3)20(30-5)18(13-15)29-4/h8-9,12-13H,7,10-11H2,1-6H3/p+1
InChIKeyYAMXYFZWVGTQLE-UHFFFAOYSA-O
MW461.56 g/mol
LogP3.14
Rot. Bonds9

About (1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium

(1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium (PubChem CID 54706109) has the molecular formula C23H29N2O6S+ and a molecular weight of 461.56 g/mol. Its IUPAC name is (1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium.

Molecular Properties

Compound Name(1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
PubChem CID54706109
Molecular FormulaC23H29N2O6S+
Molecular Weight461.56 g/mol
Exact Mass461.17
IUPAC Name(1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
SMILESCCn1c(=O)c([S+](C)CCOc2cc(OC)c(OC)c(OC)c2)c(O)c2ccc(C)nc21
InChIInChI=1S/C23H28N2O6S/c1-7-25-22-16(9-8-14(2)24-22)19(26)21(23(25)27)32(6)11-10-31-15-12-17(28-3)20(30-5)18(13-15)29-4/h8-9,12-13H,7,10-11H2,1-6H3/p+1
InChIKeyYAMXYFZWVGTQLE-UHFFFAOYSA-O
XLogP3.14
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.14
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-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
7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate
CID 21036607
[4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706110
(1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706105
(1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium
CID 54706093
1-ethyl-3-(3-methoxypropyl)-7-methyl-1,8-naphthyridin-2-one
CID 172792101
ethyl 4-hydroxy-1,7-dimethyl-2-oxo-1,8-naphthyridine-3-carboxylate
CID 54696181
1-ethyl-7-methylpyrido[2,3-d][1,3]oxazine-2,4-dione
CID 23349956
6,7,8-trimethoxy-2-methylpyridazino[6,1-b]quinazolin-10-one
CID 45118210
1-ethyl-3-(3,4,5-trimethoxybenzoyl)quinoxalin-2-one
CID 162660811
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
The IUPAC name of (1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium (CID 54706109) is (1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium.
What is the SMILES notation for (1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
The canonical SMILES for (1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium is CCn1c(=O)c([S+](C)CCOc2cc(OC)c(OC)c(OC)c2)c(O)c2ccc(C)nc21.
What is the InChIKey of (1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
The InChIKey is YAMXYFZWVGTQLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N2O6S/c1-7-25-22-16(9-8-14(2)24-22)19(26)21(23(25)27)32(6)11-10-31-15-12-17(28-3)20(30-5)18(13-15)29-4/h8-9,12-13H,7,10-11H2,1-6H3/p+1.
What are the key properties of (1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
(1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium has a molecular weight of 461.56 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium is sourced from PubChem (CID 54706109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).