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

C28H31N2O6S+ — CID 54706101

IUPAC(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
SMILESCOc1cc(OCC[S+](C)c2c(O)c3ccc(C)nc3n(Cc3ccccc3)c2=O)cc(OC)c1OC
InChIInChI=1S/C28H30N2O6S/c1-18-11-12-21-24(31)26(28(32)30(27(21)29-18)17-19-9-7-6-8-10-19)37(5)14-13-36-20-15-22(33-2)25(35-4)23(16-20)34-3/h6-12,15-16H,13-14,17H2,1-5H3/p+1
InChIKeyYLFBNPMIEQDCSI-UHFFFAOYSA-O
MW523.63 g/mol
LogP4.17
Rot. Bonds10

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

(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium (PubChem CID 54706101) has the molecular formula C28H31N2O6S+ and a molecular weight of 523.63 g/mol. Its IUPAC name is (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium.

Molecular Properties

Compound Name(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
PubChem CID54706101
Molecular FormulaC28H31N2O6S+
Molecular Weight523.63 g/mol
Exact Mass523.19
IUPAC Name(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
SMILESCOc1cc(OCC[S+](C)c2c(O)c3ccc(C)nc3n(Cc3ccccc3)c2=O)cc(OC)c1OC
InChIInChI=1S/C28H30N2O6S/c1-18-11-12-21-24(31)26(28(32)30(27(21)29-18)17-19-9-7-6-8-10-19)37(5)14-13-36-20-15-22(33-2)25(35-4)23(16-20)34-3/h6-12,15-16H,13-14,17H2,1-5H3/p+1
InChIKeyYLFBNPMIEQDCSI-UHFFFAOYSA-O
XLogP4.17
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium
CID 54706102
(1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706109
[4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706110
7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate
CID 21036607
(1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium
CID 54706093
(1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706105
ethyl (2S)-2-(3-benzyl-6,7,8-trimethoxy-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 93126198
3-benzyl-7-bromo-2-(2-bromo-3,4,5-trimethoxyphenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 59854757
1-benzyl-4-hydroxy-3-methoxy-5,6-dimethylpyridin-2-one
CID 54710992
3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134151852
3-[(4-tert-butylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 15996903
1-benzyl-4-hydroxy-N-(2-methoxy-5-methylphenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 54733633

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
The IUPAC name of (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium (CID 54706101) is (1-benzyl-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-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
The canonical SMILES for (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium is COc1cc(OCC[S+](C)c2c(O)c3ccc(C)nc3n(Cc3ccccc3)c2=O)cc(OC)c1OC.
What is the InChIKey of (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
The InChIKey is YLFBNPMIEQDCSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30N2O6S/c1-18-11-12-21-24(31)26(28(32)30(27(21)29-18)17-19-9-7-6-8-10-19)37(5)14-13-36-20-15-22(33-2)25(35-4)23(16-20)34-3/h6-12,15-16H,13-14,17H2,1-5H3/p+1.
What are the key properties of (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium has a molecular weight of 523.63 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium is sourced from PubChem (CID 54706101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).