4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one

C17H17NO2S — CID 176621729

IUPAC4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one
SMILESC=CCC1CC(Sc2ccccc2)=CC(=O)N1C(=O)C=C
InChIInChI=1S/C17H17NO2S/c1-3-8-13-11-15(21-14-9-6-5-7-10-14)12-17(20)18(13)16(19)4-2/h3-7,9-10,12-13H,1-2,8,11H2
InChIKeyRSNHQENTCDSJQF-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.55
Rot. Bonds5

About 4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one

4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one (PubChem CID 176621729) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one
PubChem CID176621729
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one
SMILESC=CCC1CC(Sc2ccccc2)=CC(=O)N1C(=O)C=C
InChIInChI=1S/C17H17NO2S/c1-3-8-13-11-15(21-14-9-6-5-7-10-14)12-17(20)18(13)16(19)4-2/h3-7,9-10,12-13H,1-2,8,11H2
InChIKeyRSNHQENTCDSJQF-UHFFFAOYSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one?
The IUPAC name of 4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one (CID 176621729) is 4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one.
What is the SMILES notation for 4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one?
The canonical SMILES for 4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one is C=CCC1CC(Sc2ccccc2)=CC(=O)N1C(=O)C=C.
What is the InChIKey of 4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one?
The InChIKey is RSNHQENTCDSJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-3-8-13-11-15(21-14-9-6-5-7-10-14)12-17(20)18(13)16(19)4-2/h3-7,9-10,12-13H,1-2,8,11H2.
What are the key properties of 4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one?
4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one has a molecular weight of 299.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one is sourced from PubChem (CID 176621729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).