3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione

C19H13FO4S — CID 42883847

IUPAC3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)C(=O)O1
InChIInChI=1S/C19H13FO4S/c1-11-10-16(22)18(19(23)24-11)15(21)8-6-14-7-9-17(25-14)12-2-4-13(20)5-3-12/h2-10,18H,1H3/b8-6+
InChIKeyZTGQOGKDJBKUKY-SOFGYWHQSA-N
MW356.37 g/mol
LogP3.78
Rot. Bonds4

About 3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione

3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione (PubChem CID 42883847) has the molecular formula C19H13FO4S and a molecular weight of 356.37 g/mol. Its IUPAC name is 3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione
PubChem CID42883847
Molecular FormulaC19H13FO4S
Molecular Weight356.37 g/mol
Exact Mass356.05
IUPAC Name3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)C(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)C(=O)O1
InChIInChI=1S/C19H13FO4S/c1-11-10-16(22)18(19(23)24-11)15(21)8-6-14-7-9-17(25-14)12-2-4-13(20)5-3-12/h2-10,18H,1H3/b8-6+
InChIKeyZTGQOGKDJBKUKY-SOFGYWHQSA-N
XLogP3.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione?
The IUPAC name of 3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione (CID 42883847) is 3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione.
What is the SMILES notation for 3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione?
The canonical SMILES for 3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione is CC1=CC(=O)C(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)s2)C(=O)O1.
What is the InChIKey of 3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione?
The InChIKey is ZTGQOGKDJBKUKY-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H13FO4S/c1-11-10-16(22)18(19(23)24-11)15(21)8-6-14-7-9-17(25-14)12-2-4-13(20)5-3-12/h2-10,18H,1H3/b8-6+.
What are the key properties of 3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione?
3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione has a molecular weight of 356.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-6-methylpyran-2,4-dione is sourced from PubChem (CID 42883847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).