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

C19H19NO4S — CID 18385734

IUPAC2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)n1
InChIInChI=1S/C19H19NO4S/c1-12-6-5-7-15(20-12)16-17(24-19(2,3)18(16)21)13-8-10-14(11-9-13)25(4,22)23/h5-11H,1-4H3
InChIKeyGBAGTRVOXTUFTR-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.04
Rot. Bonds3

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

2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18385734) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18385734
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)n1
InChIInChI=1S/C19H19NO4S/c1-12-6-5-7-15(20-12)16-17(24-19(2,3)18(16)21)13-8-10-14(11-9-13)25(4,22)23/h5-11H,1-4H3
InChIKeyGBAGTRVOXTUFTR-UHFFFAOYSA-N
XLogP3.04
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one (CID 18385734) is 2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one is Cc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)n1.
What is the InChIKey of 2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is GBAGTRVOXTUFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-12-6-5-7-15(20-12)16-17(24-19(2,3)18(16)21)13-8-10-14(11-9-13)25(4,22)23/h5-11H,1-4H3.
What are the key properties of 2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one?
2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 357.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18385734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).