4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one

C15H14O3S — CID 59268164

IUPAC4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(C)c(C(=O)/C=C/c2ccc(C)s2)c(=O)o1
InChIInChI=1S/C15H14O3S/c1-9-8-10(2)18-15(17)14(9)13(16)7-6-12-5-4-11(3)19-12/h4-8H,1-3H3/b7-6+
InChIKeyRNBKBBZLMDAULS-VOTSOKGWSA-N
MW274.34 g/mol
LogP3.52
Rot. Bonds3

About 4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one

4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one (PubChem CID 59268164) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one
PubChem CID59268164
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(C)c(C(=O)/C=C/c2ccc(C)s2)c(=O)o1
InChIInChI=1S/C15H14O3S/c1-9-8-10(2)18-15(17)14(9)13(16)7-6-12-5-4-11(3)19-12/h4-8H,1-3H3/b7-6+
InChIKeyRNBKBBZLMDAULS-VOTSOKGWSA-N
XLogP3.52
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.52
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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Related Compounds

1,3-Diethyl 2-(2-thienylmethylene)propanedioate
CID 34880
dimethyl 2-((2E)-2-methyl-3-(2-thienyl)prop-2-enylidene)propane-1,3-dioate
CID 5403792
2,2-Dimethyl-5-(2-thienylmethylene)-1,3-dioxane-4,6-dione
CID 719084
(Z)-5-((5-Methyl-2-thienyl)methylene)-2(5H)-furanone
CID 11469583
4-hydroxy-6-methyl-3-[3-(2-thienyl)acryloyl]-2H-pyran-2-one
CID 135409945
3-[(E)-3-(5-bromo-2-thienyl)prop-2-enoyl]-4-hydroxy-6-methyl-pyran-2-one
CID 135621881
3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135621907
2,2-Dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
CID 2740391
(2E)-2-[(E)-1-methoxy-3-thiophen-2-ylprop-2-enylidene]-4-methylcyclopent-4-ene-1,3-dione
CID 16099221
1,3-Dioxolane-4,6-dione, 2,2-dimethyl-5-(5-methyl-2-thienylideno)-
CID 591564
Dimethyl [3-(2-thienyl)-2-propen-1-ylidene]malonate
CID 781578
1,3-Dimethyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12581022

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one?
The IUPAC name of 4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one (CID 59268164) is 4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one is Cc1cc(C)c(C(=O)/C=C/c2ccc(C)s2)c(=O)o1.
What is the InChIKey of 4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one?
The InChIKey is RNBKBBZLMDAULS-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14O3S/c1-9-8-10(2)18-15(17)14(9)13(16)7-6-12-5-4-11(3)19-12/h4-8H,1-3H3/b7-6+.
What are the key properties of 4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one?
4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one has a molecular weight of 274.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 59268164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).