4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one

C13H10O4S — CID 135409945

IUPAC4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cccs2)c(=O)o1
InChIInChI=1S/C13H10O4S/c1-8-7-11(15)12(13(16)17-8)10(14)5-4-9-3-2-6-18-9/h2-7,15H,1H3/b5-4+
InChIKeyZGRSHXIJYSUSRK-SNAWJCMRSA-N
MW262.29 g/mol
LogP2.61
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one (PubChem CID 135409945) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one
PubChem CID135409945
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cccs2)c(=O)o1
InChIInChI=1S/C13H10O4S/c1-8-7-11(15)12(13(16)17-8)10(14)5-4-9-3-2-6-18-9/h2-7,15H,1H3/b5-4+
InChIKeyZGRSHXIJYSUSRK-SNAWJCMRSA-N
XLogP2.61
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one (CID 135409945) is 4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2cccs2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one?
The InChIKey is ZGRSHXIJYSUSRK-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H10O4S/c1-8-7-11(15)12(13(16)17-8)10(14)5-4-9-3-2-6-18-9/h2-7,15H,1H3/b5-4+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one has a molecular weight of 262.29 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2-one is sourced from PubChem (CID 135409945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).