4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one

C20H17NO2S — CID 5339340

IUPAC4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)/C(=C/c2cccs2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H17NO2S/c1-13-11-14(2)21-20(23)18(13)19(22)17(12-16-9-6-10-24-16)15-7-4-3-5-8-15/h3-12H,1-2H3,(H,21,23)/b17-12+
InChIKeyPYYBCGGXTIEYBJ-SFQUDFHCSA-N
MW335.43 g/mol
LogP4.48
Rot. Bonds4

About 4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one

4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one (PubChem CID 5339340) has the molecular formula C20H17NO2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one
PubChem CID5339340
Molecular FormulaC20H17NO2S
Molecular Weight335.43 g/mol
Exact Mass335.10
IUPAC Name4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)/C(=C/c2cccs2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H17NO2S/c1-13-11-14(2)21-20(23)18(13)19(22)17(12-16-9-6-10-24-16)15-7-4-3-5-8-15/h3-12H,1-2H3,(H,21,23)/b17-12+
InChIKeyPYYBCGGXTIEYBJ-SFQUDFHCSA-N
XLogP4.48
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one (CID 5339340) is 4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one is Cc1cc(C)c(C(=O)/C(=C/c2cccs2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one?
The InChIKey is PYYBCGGXTIEYBJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H17NO2S/c1-13-11-14(2)21-20(23)18(13)19(22)17(12-16-9-6-10-24-16)15-7-4-3-5-8-15/h3-12H,1-2H3,(H,21,23)/b17-12+.
What are the key properties of 4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one?
4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one has a molecular weight of 335.43 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[(E)-2-phenyl-3-thiophen-2-ylprop-2-enoyl]-1H-pyridin-2-one is sourced from PubChem (CID 5339340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).