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

C14H12O4S — CID 135621902

IUPAC4-hydroxy-6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(C)s2)c(=O)o1
InChIInChI=1S/C14H12O4S/c1-8-7-12(16)13(14(17)18-8)11(15)6-5-10-4-3-9(2)19-10/h3-7,16H,1-2H3/b6-5+
InChIKeyWKNWIYRQRPVRNC-AATRIKPKSA-N
MW276.31 g/mol
LogP2.92
Rot. Bonds3

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

4-hydroxy-6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one (PubChem CID 135621902) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one
PubChem CID135621902
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(C)s2)c(=O)o1
InChIInChI=1S/C14H12O4S/c1-8-7-12(16)13(14(17)18-8)11(15)6-5-10-4-3-9(2)19-10/h3-7,16H,1-2H3/b6-5+
InChIKeyWKNWIYRQRPVRNC-AATRIKPKSA-N
XLogP2.92
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.92
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-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one (CID 135621902) is 4-hydroxy-6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(C)s2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one?
The InChIKey is WKNWIYRQRPVRNC-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12O4S/c1-8-7-12(16)13(14(17)18-8)11(15)6-5-10-4-3-9(2)19-10/h3-7,16H,1-2H3/b6-5+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one has a molecular weight of 276.31 g/mol, XLogP of 2.92, 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-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 135621902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).