(1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium

C25H25N2O3S+ — CID 54706093

IUPAC(1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium
SMILESC[S+](CCOCc1ccccc1)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H24N2O3S/c1-31(16-15-30-18-20-11-6-3-7-12-20)23-22(28)21-13-8-14-26-24(21)27(25(23)29)17-19-9-4-2-5-10-19/h2-14H,15-18H2,1H3/p+1
InChIKeyITIDQMFWBUEVDG-UHFFFAOYSA-O
MW433.55 g/mol
LogP3.97
Rot. Bonds8

About (1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium

(1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium (PubChem CID 54706093) has the molecular formula C25H25N2O3S+ and a molecular weight of 433.55 g/mol. Its IUPAC name is (1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium.

Molecular Properties

Compound Name(1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium
PubChem CID54706093
Molecular FormulaC25H25N2O3S+
Molecular Weight433.55 g/mol
Exact Mass433.16
IUPAC Name(1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium
SMILESC[S+](CCOCc1ccccc1)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H24N2O3S/c1-31(16-15-30-18-20-11-6-3-7-12-20)23-22(28)21-13-8-14-26-24(21)27(25(23)29)17-19-9-4-2-5-10-19/h2-14H,15-18H2,1H3/p+1
InChIKeyITIDQMFWBUEVDG-UHFFFAOYSA-O
XLogP3.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium?
The IUPAC name of (1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium (CID 54706093) is (1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium.
What is the SMILES notation for (1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium?
The canonical SMILES for (1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium is C[S+](CCOCc1ccccc1)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O.
What is the InChIKey of (1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium?
The InChIKey is ITIDQMFWBUEVDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24N2O3S/c1-31(16-15-30-18-20-11-6-3-7-12-20)23-22(28)21-13-8-14-26-24(21)27(25(23)29)17-19-9-4-2-5-10-19/h2-14H,15-18H2,1H3/p+1.
What are the key properties of (1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium?
(1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium has a molecular weight of 433.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium is sourced from PubChem (CID 54706093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).