1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C18H18N2O5S — CID 42208983

IUPAC1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cc(C)oc3C)o2)cc1OC
InChIInChI=1S/C18H18N2O5S/c1-10-7-13(11(2)24-10)17-19-20-18(25-17)26-9-14(21)12-5-6-15(22-3)16(8-12)23-4/h5-8H,9H2,1-4H3
InChIKeyJPBNQAMZHTVKOV-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.94
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 42208983) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID42208983
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cc(C)oc3C)o2)cc1OC
InChIInChI=1S/C18H18N2O5S/c1-10-7-13(11(2)24-10)17-19-20-18(25-17)26-9-14(21)12-5-6-15(22-3)16(8-12)23-4/h5-8H,9H2,1-4H3
InChIKeyJPBNQAMZHTVKOV-UHFFFAOYSA-N
XLogP3.94
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 42208983) is 1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(-c3cc(C)oc3C)o2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is JPBNQAMZHTVKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-10-7-13(11(2)24-10)17-19-20-18(25-17)26-9-14(21)12-5-6-15(22-3)16(8-12)23-4/h5-8H,9H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 374.42 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 42208983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).