5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one

C19H21NO5S — CID 118021579

IUPAC5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one
SMILESCC#CCOc1ccc(S(=O)(=O)CC)cc1-c1cc(OC)c(=O)n(C)c1
InChIInChI=1S/C19H21NO5S/c1-5-7-10-25-17-9-8-15(26(22,23)6-2)12-16(17)14-11-18(24-4)19(21)20(3)13-14/h8-9,11-13H,6,10H2,1-4H3
InChIKeyJWGKRAXDBCRUDU-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.26
Rot. Bonds6

About 5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one

5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one (PubChem CID 118021579) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one
PubChem CID118021579
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one
SMILESCC#CCOc1ccc(S(=O)(=O)CC)cc1-c1cc(OC)c(=O)n(C)c1
InChIInChI=1S/C19H21NO5S/c1-5-7-10-25-17-9-8-15(26(22,23)6-2)12-16(17)14-11-18(24-4)19(21)20(3)13-14/h8-9,11-13H,6,10H2,1-4H3
InChIKeyJWGKRAXDBCRUDU-UHFFFAOYSA-N
XLogP2.26
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one?
The IUPAC name of 5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one (CID 118021579) is 5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one.
What is the SMILES notation for 5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one?
The canonical SMILES for 5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one is CC#CCOc1ccc(S(=O)(=O)CC)cc1-c1cc(OC)c(=O)n(C)c1.
What is the InChIKey of 5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one?
The InChIKey is JWGKRAXDBCRUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-5-7-10-25-17-9-8-15(26(22,23)6-2)12-16(17)14-11-18(24-4)19(21)20(3)13-14/h8-9,11-13H,6,10H2,1-4H3.
What are the key properties of 5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one?
5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one has a molecular weight of 375.45 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-but-2-ynoxy-5-ethylsulfonylphenyl)-3-methoxy-1-methylpyridin-2-one is sourced from PubChem (CID 118021579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).