(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate

C15H10F2N2O5S2 — CID 8951988

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H10F2N2O5S2/c16-15(17)26(21,22)11-3-1-9(2-4-11)14(20)23-7-12-18-13(19-24-12)10-5-6-25-8-10/h1-6,8,15H,7H2
InChIKeyFVYHAFHYCPOETG-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.15
Rot. Bonds6

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate (PubChem CID 8951988) has the molecular formula C15H10F2N2O5S2 and a molecular weight of 400.38 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate
PubChem CID8951988
Molecular FormulaC15H10F2N2O5S2
Molecular Weight400.38 g/mol
Exact Mass400.00
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H10F2N2O5S2/c16-15(17)26(21,22)11-3-1-9(2-4-11)14(20)23-7-12-18-13(19-24-12)10-5-6-25-8-10/h1-6,8,15H,7H2
InChIKeyFVYHAFHYCPOETG-UHFFFAOYSA-N
XLogP3.15
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate (CID 8951988) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate is O=C(OCc1nc(-c2ccsc2)no1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is FVYHAFHYCPOETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O5S2/c16-15(17)26(21,22)11-3-1-9(2-4-11)14(20)23-7-12-18-13(19-24-12)10-5-6-25-8-10/h1-6,8,15H,7H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 400.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 8951988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).