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

C15H17Cl2NO2S — CID 153451938

IUPAC3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one
SMILESCCN1C(=O)C(Cl)CC=C1c1ccc(OCSC)cc1Cl
InChIInChI=1S/C15H17Cl2NO2S/c1-3-18-14(7-6-12(16)15(18)19)11-5-4-10(8-13(11)17)20-9-21-2/h4-5,7-8,12H,3,6,9H2,1-2H3
InChIKeyWUTKZQOQZRUNTP-UHFFFAOYSA-N
MW346.28 g/mol
LogP4.24
Rot. Bonds5

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

3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one (PubChem CID 153451938) has the molecular formula C15H17Cl2NO2S and a molecular weight of 346.28 g/mol. Its IUPAC name is 3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one
PubChem CID153451938
Molecular FormulaC15H17Cl2NO2S
Molecular Weight346.28 g/mol
Exact Mass345.04
IUPAC Name3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one
SMILESCCN1C(=O)C(Cl)CC=C1c1ccc(OCSC)cc1Cl
InChIInChI=1S/C15H17Cl2NO2S/c1-3-18-14(7-6-12(16)15(18)19)11-5-4-10(8-13(11)17)20-9-21-2/h4-5,7-8,12H,3,6,9H2,1-2H3
InChIKeyWUTKZQOQZRUNTP-UHFFFAOYSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one?
The IUPAC name of 3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one (CID 153451938) is 3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one.
What is the SMILES notation for 3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one?
The canonical SMILES for 3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one is CCN1C(=O)C(Cl)CC=C1c1ccc(OCSC)cc1Cl.
What is the InChIKey of 3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one?
The InChIKey is WUTKZQOQZRUNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO2S/c1-3-18-14(7-6-12(16)15(18)19)11-5-4-10(8-13(11)17)20-9-21-2/h4-5,7-8,12H,3,6,9H2,1-2H3.
What are the key properties of 3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one?
3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one has a molecular weight of 346.28 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[2-chloro-4-(methylsulfanylmethoxy)phenyl]-1-ethyl-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153451938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).