1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C23H25FN2O6S — CID 24618437

IUPAC1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCCOc1cc(-c2nnc(SCC(=O)c3cc(F)ccc3OC)o2)cc(OCC)c1OCC
InChIInChI=1S/C23H25FN2O6S/c1-5-29-19-10-14(11-20(30-6-2)21(19)31-7-3)22-25-26-23(32-22)33-13-17(27)16-12-15(24)8-9-18(16)28-4/h8-12H,5-7,13H2,1-4H3
InChIKeyRPLAILUPTNAUGH-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.06
Rot. Bonds12

About 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 24618437) has the molecular formula C23H25FN2O6S and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID24618437
Molecular FormulaC23H25FN2O6S
Molecular Weight476.53 g/mol
Exact Mass476.14
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCCOc1cc(-c2nnc(SCC(=O)c3cc(F)ccc3OC)o2)cc(OCC)c1OCC
InChIInChI=1S/C23H25FN2O6S/c1-5-29-19-10-14(11-20(30-6-2)21(19)31-7-3)22-25-26-23(32-22)33-13-17(27)16-12-15(24)8-9-18(16)28-4/h8-12H,5-7,13H2,1-4H3
InChIKeyRPLAILUPTNAUGH-UHFFFAOYSA-N
XLogP5.06
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 24618437) is 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is CCOc1cc(-c2nnc(SCC(=O)c3cc(F)ccc3OC)o2)cc(OCC)c1OCC.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is RPLAILUPTNAUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O6S/c1-5-29-19-10-14(11-20(30-6-2)21(19)31-7-3)22-25-26-23(32-22)33-13-17(27)16-12-15(24)8-9-18(16)28-4/h8-12H,5-7,13H2,1-4H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 476.53 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 24618437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).