[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone

C25H17FN2O3S — CID 139403970

IUPAC[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(-c2nc(N)co2)cc1
InChIInChI=1S/C25H17FN2O3S/c1-13-2-7-16(26)10-19(13)23(30)24-22(18-9-8-17(29)11-20(18)32-24)14-3-5-15(6-4-14)25-28-21(27)12-31-25/h2-12,29H,27H2,1H3
InChIKeyYHYTWUFEVMOKIM-UHFFFAOYSA-N
MW444.49 g/mol
LogP6.19
Rot. Bonds4

About [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone

[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone (PubChem CID 139403970) has the molecular formula C25H17FN2O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone
PubChem CID139403970
Molecular FormulaC25H17FN2O3S
Molecular Weight444.49 g/mol
Exact Mass444.09
IUPAC Name[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(-c2nc(N)co2)cc1
InChIInChI=1S/C25H17FN2O3S/c1-13-2-7-16(26)10-19(13)23(30)24-22(18-9-8-17(29)11-20(18)32-24)14-3-5-15(6-4-14)25-28-21(27)12-31-25/h2-12,29H,27H2,1H3
InChIKeyYHYTWUFEVMOKIM-UHFFFAOYSA-N
XLogP6.19
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone?
The IUPAC name of [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone (CID 139403970) is [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone is Cc1ccc(F)cc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(-c2nc(N)co2)cc1.
What is the InChIKey of [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone?
The InChIKey is YHYTWUFEVMOKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O3S/c1-13-2-7-16(26)10-19(13)23(30)24-22(18-9-8-17(29)11-20(18)32-24)14-3-5-15(6-4-14)25-28-21(27)12-31-25/h2-12,29H,27H2,1H3.
What are the key properties of [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone?
[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone has a molecular weight of 444.49 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 139403970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).