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

C18H17Cl2NO3S — CID 54399325

IUPAC2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone
SMILESCSc1ccc(C(=O)Cc2ncc(Cl)cc2Cl)cc1OC1CCOC1
InChIInChI=1S/C18H17Cl2NO3S/c1-25-18-3-2-11(6-17(18)24-13-4-5-23-10-13)16(22)8-15-14(20)7-12(19)9-21-15/h2-3,6-7,9,13H,4-5,8,10H2,1H3
InChIKeyVMGSUEPRKAMZGD-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.70
Rot. Bonds6

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

2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone (PubChem CID 54399325) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is 2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone
PubChem CID54399325
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC Name2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone
SMILESCSc1ccc(C(=O)Cc2ncc(Cl)cc2Cl)cc1OC1CCOC1
InChIInChI=1S/C18H17Cl2NO3S/c1-25-18-3-2-11(6-17(18)24-13-4-5-23-10-13)16(22)8-15-14(20)7-12(19)9-21-15/h2-3,6-7,9,13H,4-5,8,10H2,1H3
InChIKeyVMGSUEPRKAMZGD-UHFFFAOYSA-N
XLogP4.70
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.70
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-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone?
The IUPAC name of 2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone (CID 54399325) is 2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone.
What is the SMILES notation for 2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone?
The canonical SMILES for 2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone is CSc1ccc(C(=O)Cc2ncc(Cl)cc2Cl)cc1OC1CCOC1.
What is the InChIKey of 2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone?
The InChIKey is VMGSUEPRKAMZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c1-25-18-3-2-11(6-17(18)24-13-4-5-23-10-13)16(22)8-15-14(20)7-12(19)9-21-15/h2-3,6-7,9,13H,4-5,8,10H2,1H3.
What are the key properties of 2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone?
2-(3,5-dichloro-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone has a molecular weight of 398.31 g/mol, XLogP of 4.70, 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-2-pyridinyl)-1-[4-methylsulfanyl-3-(oxolan-3-yloxy)phenyl]ethanone is sourced from PubChem (CID 54399325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).