3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

C15H14O4S — CID 135621883

IUPAC3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)s1
InChIInChI=1S/C15H14O4S/c1-3-10-4-5-11(20-10)6-7-12(16)14-13(17)8-9(2)19-15(14)18/h4-8,17H,3H2,1-2H3/b7-6+
InChIKeyWWMWDCDODOMLGH-VOTSOKGWSA-N
MW290.34 g/mol
LogP3.17
Rot. Bonds4

About 3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135621883) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135621883
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)s1
InChIInChI=1S/C15H14O4S/c1-3-10-4-5-11(20-10)6-7-12(16)14-13(17)8-9(2)19-15(14)18/h4-8,17H,3H2,1-2H3/b7-6+
InChIKeyWWMWDCDODOMLGH-VOTSOKGWSA-N
XLogP3.17
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-6-methyl-3-[3-(2-thienyl)acryloyl]-2H-pyran-2-one
CID 135409945
4-hydroxy-6-methyl-3-[3-(3-thienyl)acryloyl]-2H-pyran-2-one
CID 135478402
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
1,3-Dioxolane-4,6-dione, 2,2-dimethyl-5-(5-methyl-2-thienylideno)-
CID 591564
4-Hydroxy-6-methyl-3-(thiophene-2-carbonyl)pyran-2-one
CID 135408890
3-(2-thienylacryloyl)-6-methyl-2H-pyran-2,4(3H)-dione
CID 45835540
6-[(1Z,3E)-3-thiophen-2-ylpenta-1,3-dienyl]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 141923042
methyl (E)-7-[5-[3-[5-(5-fluoropentyl)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate
CID 146740413
6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione
CID 16234767
Methyl 2-acetyl-5-(2-thienyl)-2,4-pentadienoate
CID 2254909
methyl (2Z,4E)-2-acetyl-4-methyl-5-(2-thienyl)penta-2,4-dienoate
CID 5403793

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 135621883) is 3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is CCc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)s1.
What is the InChIKey of 3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is WWMWDCDODOMLGH-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14O4S/c1-3-10-4-5-11(20-10)6-7-12(16)14-13(17)8-9(2)19-15(14)18/h4-8,17H,3H2,1-2H3/b7-6+.
What are the key properties of 3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 290.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(5-ethylthiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135621883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).