1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one

C16H21NO2S — CID 153450541

IUPAC1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one
SMILESCCN1C(=O)C(C)CC=C1c1ccc(OCSC)cc1
InChIInChI=1S/C16H21NO2S/c1-4-17-15(10-5-12(2)16(17)18)13-6-8-14(9-7-13)19-11-20-3/h6-10,12H,4-5,11H2,1-3H3
InChIKeyCGHVRIGFCDIEDD-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.62
Rot. Bonds5

About 1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one

1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one (PubChem CID 153450541) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one
PubChem CID153450541
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one
SMILESCCN1C(=O)C(C)CC=C1c1ccc(OCSC)cc1
InChIInChI=1S/C16H21NO2S/c1-4-17-15(10-5-12(2)16(17)18)13-6-8-14(9-7-13)19-11-20-3/h6-10,12H,4-5,11H2,1-3H3
InChIKeyCGHVRIGFCDIEDD-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one?
The IUPAC name of 1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one (CID 153450541) is 1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one.
What is the SMILES notation for 1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one?
The canonical SMILES for 1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one is CCN1C(=O)C(C)CC=C1c1ccc(OCSC)cc1.
What is the InChIKey of 1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one?
The InChIKey is CGHVRIGFCDIEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-4-17-15(10-5-12(2)16(17)18)13-6-8-14(9-7-13)19-11-20-3/h6-10,12H,4-5,11H2,1-3H3.
What are the key properties of 1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one?
1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one has a molecular weight of 291.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-[4-(methylsulfanylmethoxy)phenyl]-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153450541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).