3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one

C23H14N2O4S — CID 139403964

IUPAC3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=C(c1ccccc1)c1sc2cc(O)ccc2c1-c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C23H14N2O4S/c26-16-10-11-17-18(12-16)30-21(20(27)14-4-2-1-3-5-14)19(17)13-6-8-15(9-7-13)22-24-23(28)29-25-22/h1-12,26H,(H,24,25,28)
InChIKeyBQHYIIXFLBKAHE-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.85
Rot. Bonds4

About 3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 139403964) has the molecular formula C23H14N2O4S and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID139403964
Molecular FormulaC23H14N2O4S
Molecular Weight414.44 g/mol
Exact Mass414.07
IUPAC Name3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=C(c1ccccc1)c1sc2cc(O)ccc2c1-c1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C23H14N2O4S/c26-16-10-11-17-18(12-16)30-21(20(27)14-4-2-1-3-5-14)19(17)13-6-8-15(9-7-13)22-24-23(28)29-25-22/h1-12,26H,(H,24,25,28)
InChIKeyBQHYIIXFLBKAHE-UHFFFAOYSA-N
XLogP4.85
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 139403964) is 3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one is O=C(c1ccccc1)c1sc2cc(O)ccc2c1-c1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is BQHYIIXFLBKAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O4S/c26-16-10-11-17-18(12-16)30-21(20(27)14-4-2-1-3-5-14)19(17)13-6-8-15(9-7-13)22-24-23(28)29-25-22/h1-12,26H,(H,24,25,28).
What are the key properties of 3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 414.44 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 139403964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).