2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one

C21H23NO4S — CID 123115968

IUPAC2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CS(=O)CCOc2cccc3ccccc23)cc1=O
InChIInChI=1S/C21H23NO4S/c1-2-10-25-21-14-22-17(13-19(21)23)15-27(24)12-11-26-20-9-5-7-16-6-3-4-8-18(16)20/h3-9,13-14H,2,10-12,15H2,1H3,(H,22,23)
InChIKeyXBCDNEDNBCMDIV-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.64
Rot. Bonds9

About 2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one

2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one (PubChem CID 123115968) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one
PubChem CID123115968
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CS(=O)CCOc2cccc3ccccc23)cc1=O
InChIInChI=1S/C21H23NO4S/c1-2-10-25-21-14-22-17(13-19(21)23)15-27(24)12-11-26-20-9-5-7-16-6-3-4-8-18(16)20/h3-9,13-14H,2,10-12,15H2,1H3,(H,22,23)
InChIKeyXBCDNEDNBCMDIV-UHFFFAOYSA-N
XLogP3.64
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one?
The IUPAC name of 2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one (CID 123115968) is 2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one?
The canonical SMILES for 2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one is CCCOc1c[nH]c(CS(=O)CCOc2cccc3ccccc23)cc1=O.
What is the InChIKey of 2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one?
The InChIKey is XBCDNEDNBCMDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-2-10-25-21-14-22-17(13-19(21)23)15-27(24)12-11-26-20-9-5-7-16-6-3-4-8-18(16)20/h3-9,13-14H,2,10-12,15H2,1H3,(H,22,23).
What are the key properties of 2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one?
2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one has a molecular weight of 385.49 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one is sourced from PubChem (CID 123115968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).