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

C29H33N2O6S+ — CID 54706102

IUPAC(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium
SMILESCOc1cc(OCCC[S+](C)c2c(O)c3ccc(C)nc3n(Cc3ccccc3)c2=O)cc(OC)c1OC
InChIInChI=1S/C29H32N2O6S/c1-19-12-13-22-25(32)27(29(33)31(28(22)30-19)18-20-10-7-6-8-11-20)38(5)15-9-14-37-21-16-23(34-2)26(36-4)24(17-21)35-3/h6-8,10-13,16-17H,9,14-15,18H2,1-5H3/p+1
InChIKeyBOQGYADJMJDSLK-UHFFFAOYSA-O
MW537.66 g/mol
LogP4.56
Rot. Bonds11

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

(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium (PubChem CID 54706102) has the molecular formula C29H33N2O6S+ and a molecular weight of 537.66 g/mol. Its IUPAC name is (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium.

Molecular Properties

Compound Name(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium
PubChem CID54706102
Molecular FormulaC29H33N2O6S+
Molecular Weight537.66 g/mol
Exact Mass537.21
IUPAC Name(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium
SMILESCOc1cc(OCCC[S+](C)c2c(O)c3ccc(C)nc3n(Cc3ccccc3)c2=O)cc(OC)c1OC
InChIInChI=1S/C29H32N2O6S/c1-19-12-13-22-25(32)27(29(33)31(28(22)30-19)18-20-10-7-6-8-11-20)38(5)15-9-14-37-21-16-23(34-2)26(36-4)24(17-21)35-3/h6-8,10-13,16-17H,9,14-15,18H2,1-5H3/p+1
InChIKeyBOQGYADJMJDSLK-UHFFFAOYSA-O
XLogP4.56
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-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
1,2,3-trimethoxy-5-(5-phenoxypentoxy)benzene
CID 141201011
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

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium?
The IUPAC name of (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium (CID 54706102) is (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium.
What is the SMILES notation for (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium?
The canonical SMILES for (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium is COc1cc(OCCC[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-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium?
The InChIKey is BOQGYADJMJDSLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32N2O6S/c1-19-12-13-22-25(32)27(29(33)31(28(22)30-19)18-20-10-7-6-8-11-20)38(5)15-9-14-37-21-16-23(34-2)26(36-4)24(17-21)35-3/h6-8,10-13,16-17H,9,14-15,18H2,1-5H3/p+1.
What are the key properties of (1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium?
(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium has a molecular weight of 537.66 g/mol, XLogP of 4.56, 11 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-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium is sourced from PubChem (CID 54706102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).