2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone

C17H16Cl2N2O3S — CID 22145866

IUPAC2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone
SMILESCOc1cnc(C(=O)Cc2c(Cl)cncc2Cl)cc1OC1CCSC1
InChIInChI=1S/C17H16Cl2N2O3S/c1-23-17-8-21-14(5-16(17)24-10-2-3-25-9-10)15(22)4-11-12(18)6-20-7-13(11)19/h5-8,10H,2-4,9H2,1H3
InChIKeyUJKQAXMFXGZDCS-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.10
Rot. Bonds6

About 2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone

2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone (PubChem CID 22145866) has the molecular formula C17H16Cl2N2O3S and a molecular weight of 399.30 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone
PubChem CID22145866
Molecular FormulaC17H16Cl2N2O3S
Molecular Weight399.30 g/mol
Exact Mass398.03
IUPAC Name2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone
SMILESCOc1cnc(C(=O)Cc2c(Cl)cncc2Cl)cc1OC1CCSC1
InChIInChI=1S/C17H16Cl2N2O3S/c1-23-17-8-21-14(5-16(17)24-10-2-3-25-9-10)15(22)4-11-12(18)6-20-7-13(11)19/h5-8,10H,2-4,9H2,1H3
InChIKeyUJKQAXMFXGZDCS-UHFFFAOYSA-N
XLogP4.10
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone?
The IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone (CID 22145866) is 2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone?
The canonical SMILES for 2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone is COc1cnc(C(=O)Cc2c(Cl)cncc2Cl)cc1OC1CCSC1.
What is the InChIKey of 2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone?
The InChIKey is UJKQAXMFXGZDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S/c1-23-17-8-21-14(5-16(17)24-10-2-3-25-9-10)15(22)4-11-12(18)6-20-7-13(11)19/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone?
2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone has a molecular weight of 399.30 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-pyridinyl)-1-[5-methoxy-4-(thiolan-3-yloxy)-2-pyridinyl]ethanone is sourced from PubChem (CID 22145866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).