2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one

C20H21NO4S — CID 18385609

IUPAC2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C)n2)C1=O
InChIInChI=1S/C20H21NO4S/c1-5-20(3)19(22)17(16-8-6-7-13(2)21-16)18(25-20)14-9-11-15(12-10-14)26(4,23)24/h6-12H,5H2,1-4H3
InChIKeyMTEATSCGGIWRIS-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.43
Rot. Bonds4

About 2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one

2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18385609) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18385609
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C)n2)C1=O
InChIInChI=1S/C20H21NO4S/c1-5-20(3)19(22)17(16-8-6-7-13(2)21-16)18(25-20)14-9-11-15(12-10-14)26(4,23)24/h6-12H,5H2,1-4H3
InChIKeyMTEATSCGGIWRIS-UHFFFAOYSA-N
XLogP3.43
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one (CID 18385609) is 2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one is CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C)n2)C1=O.
What is the InChIKey of 2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is MTEATSCGGIWRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-5-20(3)19(22)17(16-8-6-7-13(2)21-16)18(25-20)14-9-11-15(12-10-14)26(4,23)24/h6-12H,5H2,1-4H3.
What are the key properties of 2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one?
2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 371.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18385609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).