methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate

C16H19NO4S — CID 11738748

IUPACmethyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CC(C)=CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H19NO4S/c1-12-4-6-15(7-5-12)22(19,20)17-10-13(2)8-14(11-17)9-16(18)21-3/h4-7,9-10H,8,11H2,1-3H3/b14-9+
InChIKeyYSVHPKRKXYCDEH-NTEUORMPSA-N
MW321.40 g/mol
LogP2.39
Rot. Bonds3

About methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate

methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate (PubChem CID 11738748) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate
PubChem CID11738748
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namemethyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CC(C)=CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H19NO4S/c1-12-4-6-15(7-5-12)22(19,20)17-10-13(2)8-14(11-17)9-16(18)21-3/h4-7,9-10H,8,11H2,1-3H3/b14-9+
InChIKeyYSVHPKRKXYCDEH-NTEUORMPSA-N
XLogP2.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate (CID 11738748) is methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate is COC(=O)/C=C1\CC(C)=CN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate?
The InChIKey is YSVHPKRKXYCDEH-NTEUORMPSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-12-4-6-15(7-5-12)22(19,20)17-10-13(2)8-14(11-17)9-16(18)21-3/h4-7,9-10H,8,11H2,1-3H3/b14-9+.
What are the key properties of methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate?
methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate has a molecular weight of 321.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate is sourced from PubChem (CID 11738748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).