3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one

C20H19NO3S — CID 4243995

IUPAC3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccncc2)SCc2ccco2)cc1
InChIInChI=1S/C20H19NO3S/c1-23-17-6-4-16(5-7-17)20(25-14-18-3-2-12-24-18)13-19(22)15-8-10-21-11-9-15/h2-12,20H,13-14H2,1H3
InChIKeyWRGRIKQFWZFRIE-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.93
Rot. Bonds8

About 3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one

3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one (PubChem CID 4243995) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one
PubChem CID4243995
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccncc2)SCc2ccco2)cc1
InChIInChI=1S/C20H19NO3S/c1-23-17-6-4-16(5-7-17)20(25-14-18-3-2-12-24-18)13-19(22)15-8-10-21-11-9-15/h2-12,20H,13-14H2,1H3
InChIKeyWRGRIKQFWZFRIE-UHFFFAOYSA-N
XLogP4.93
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one (CID 4243995) is 3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one is COc1ccc(C(CC(=O)c2ccncc2)SCc2ccco2)cc1.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one?
The InChIKey is WRGRIKQFWZFRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-23-17-6-4-16(5-7-17)20(25-14-18-3-2-12-24-18)13-19(22)15-8-10-21-11-9-15/h2-12,20H,13-14H2,1H3.
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one?
3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one has a molecular weight of 353.44 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanyl)-3-(4-methoxyphenyl)-1-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 4243995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).