2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone

C19H19Cl2NO3S — CID 23204624

IUPAC2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone
SMILESCSc1ccc(C(=O)Cc2c(Cl)cncc2Cl)cc1OC1CCOCC1
InChIInChI=1S/C19H19Cl2NO3S/c1-26-19-3-2-12(8-18(19)25-13-4-6-24-7-5-13)17(23)9-14-15(20)10-22-11-16(14)21/h2-3,8,10-11,13H,4-7,9H2,1H3
InChIKeyUQUGPBBPCZWMQP-UHFFFAOYSA-N
MW412.34 g/mol
LogP5.09
Rot. Bonds6

About 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone

2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone (PubChem CID 23204624) has the molecular formula C19H19Cl2NO3S and a molecular weight of 412.34 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone
PubChem CID23204624
Molecular FormulaC19H19Cl2NO3S
Molecular Weight412.34 g/mol
Exact Mass411.05
IUPAC Name2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone
SMILESCSc1ccc(C(=O)Cc2c(Cl)cncc2Cl)cc1OC1CCOCC1
InChIInChI=1S/C19H19Cl2NO3S/c1-26-19-3-2-12(8-18(19)25-13-4-6-24-7-5-13)17(23)9-14-15(20)10-22-11-16(14)21/h2-3,8,10-11,13H,4-7,9H2,1H3
InChIKeyUQUGPBBPCZWMQP-UHFFFAOYSA-N
XLogP5.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.34
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone?
The IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone (CID 23204624) is 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone.
What is the SMILES notation for 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone?
The canonical SMILES for 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone is CSc1ccc(C(=O)Cc2c(Cl)cncc2Cl)cc1OC1CCOCC1.
What is the InChIKey of 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone?
The InChIKey is UQUGPBBPCZWMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3S/c1-26-19-3-2-12(8-18(19)25-13-4-6-24-7-5-13)17(23)9-14-15(20)10-22-11-16(14)21/h2-3,8,10-11,13H,4-7,9H2,1H3.
What are the key properties of 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone?
2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone has a molecular weight of 412.34 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-pyridinyl)-1-[4-methylsulfanyl-3-(oxan-4-yloxy)phenyl]ethanone is sourced from PubChem (CID 23204624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).