(E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one

C21H15Cl2NOS — CID 155526067

IUPAC(E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCSc1ccc(C(=O)/C(=C/c2cccnc2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H15Cl2NOS/c1-26-17-7-4-15(5-8-17)21(25)18(11-14-3-2-10-24-13-14)16-6-9-19(22)20(23)12-16/h2-13H,1H3/b18-11+
InChIKeyDGOVEHNQDREHIK-WOJGMQOQSA-N
MW400.33 g/mol
LogP6.53
Rot. Bonds5

About (E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one

(E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 155526067) has the molecular formula C21H15Cl2NOS and a molecular weight of 400.33 g/mol. Its IUPAC name is (E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
PubChem CID155526067
Molecular FormulaC21H15Cl2NOS
Molecular Weight400.33 g/mol
Exact Mass399.03
IUPAC Name(E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCSc1ccc(C(=O)/C(=C/c2cccnc2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H15Cl2NOS/c1-26-17-7-4-15(5-8-17)21(25)18(11-14-3-2-10-24-13-14)16-6-9-19(22)20(23)12-16/h2-13H,1H3/b18-11+
InChIKeyDGOVEHNQDREHIK-WOJGMQOQSA-N
XLogP6.53
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 56.53
H-Bond Donors ≤ 50
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 (E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one (CID 155526067) is (E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one is CSc1ccc(C(=O)/C(=C/c2cccnc2)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is DGOVEHNQDREHIK-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H15Cl2NOS/c1-26-17-7-4-15(5-8-17)21(25)18(11-14-3-2-10-24-13-14)16-6-9-19(22)20(23)12-16/h2-13H,1H3/b18-11+.
What are the key properties of (E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one?
(E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 400.33 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,4-dichlorophenyl)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 155526067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).