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

C24H15NO4S — CID 139404181

IUPAC4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one
SMILESO=C(c1ccccc1)c1sc2cc(O)ccc2c1-c1ccc(-c2co[nH]c2=O)cc1
InChIInChI=1S/C24H15NO4S/c26-17-10-11-18-20(12-17)30-23(22(27)16-4-2-1-3-5-16)21(18)15-8-6-14(7-9-15)19-13-29-25-24(19)28/h1-13,26H,(H,25,28)
InChIKeyCEVRPAPTILHNCX-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.45
Rot. Bonds4

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

4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one (PubChem CID 139404181) has the molecular formula C24H15NO4S and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one
PubChem CID139404181
Molecular FormulaC24H15NO4S
Molecular Weight413.45 g/mol
Exact Mass413.07
IUPAC Name4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one
SMILESO=C(c1ccccc1)c1sc2cc(O)ccc2c1-c1ccc(-c2co[nH]c2=O)cc1
InChIInChI=1S/C24H15NO4S/c26-17-10-11-18-20(12-17)30-23(22(27)16-4-2-1-3-5-16)21(18)15-8-6-14(7-9-15)19-13-29-25-24(19)28/h1-13,26H,(H,25,28)
InChIKeyCEVRPAPTILHNCX-UHFFFAOYSA-N
XLogP5.45
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one?
The IUPAC name of 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one (CID 139404181) is 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one.
What is the SMILES notation for 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one?
The canonical SMILES for 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one is O=C(c1ccccc1)c1sc2cc(O)ccc2c1-c1ccc(-c2co[nH]c2=O)cc1.
What is the InChIKey of 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one?
The InChIKey is CEVRPAPTILHNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO4S/c26-17-10-11-18-20(12-17)30-23(22(27)16-4-2-1-3-5-16)21(18)15-8-6-14(7-9-15)19-13-29-25-24(19)28/h1-13,26H,(H,25,28).
What are the key properties of 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one?
4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one has a molecular weight of 413.45 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazol-3-one is sourced from PubChem (CID 139404181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).