[2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate

C26H16FNO5S — CID 160899607

IUPAC[2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate
SMILESCc1cc(F)cc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(-c3nc(OC=O)co3)cc2)c1
InChIInChI=1S/C26H16FNO5S/c1-14-8-17(10-18(27)9-14)24(31)25-23(20-7-6-19(30)11-21(20)34-25)15-2-4-16(5-3-15)26-28-22(12-32-26)33-13-29/h2-13,30H,1H3
InChIKeyXTQNPMMEPVAAMN-UHFFFAOYSA-N
MW473.48 g/mol
LogP6.14
Rot. Bonds6

About [2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate

[2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate (PubChem CID 160899607) has the molecular formula C26H16FNO5S and a molecular weight of 473.48 g/mol. Its IUPAC name is [2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate.

Molecular Properties

Compound Name[2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate
PubChem CID160899607
Molecular FormulaC26H16FNO5S
Molecular Weight473.48 g/mol
Exact Mass473.07
IUPAC Name[2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate
SMILESCc1cc(F)cc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(-c3nc(OC=O)co3)cc2)c1
InChIInChI=1S/C26H16FNO5S/c1-14-8-17(10-18(27)9-14)24(31)25-23(20-7-6-19(30)11-21(20)34-25)15-2-4-16(5-3-15)26-28-22(12-32-26)33-13-29/h2-13,30H,1H3
InChIKeyXTQNPMMEPVAAMN-UHFFFAOYSA-N
XLogP6.14
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone
CID 159332548
[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone
CID 139403970
[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[3-[4-(4-amino-1,3-thiazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(2,6-dimethylphenyl)methanone;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate;[2-[4-[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-thiazol-4-yl] formate
CID 161155359
(3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
CID 139403893
[5-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-thiazol-4-yl] formate
CID 153423206
3-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 139403964
(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
CID 139403968
[6-hydroxy-3-[4-(3-hydroxyfuran-2-yl)phenyl]-1-benzothiophen-2-yl]-phenylmethanone
CID 139404109
2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 157316029
2-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,3-oxazole-5-carboxylic acid
CID 139403890
4-[4-(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 139404194
2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 139403857

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate?
The IUPAC name of [2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate (CID 160899607) is [2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate.
What is the SMILES notation for [2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate?
The canonical SMILES for [2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate is Cc1cc(F)cc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(-c3nc(OC=O)co3)cc2)c1.
What is the InChIKey of [2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate?
The InChIKey is XTQNPMMEPVAAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16FNO5S/c1-14-8-17(10-18(27)9-14)24(31)25-23(20-7-6-19(30)11-21(20)34-25)15-2-4-16(5-3-15)26-28-22(12-32-26)33-13-29/h2-13,30H,1H3.
What are the key properties of [2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate?
[2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate has a molecular weight of 473.48 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(3-fluoro-5-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]-1,3-oxazol-4-yl] formate is sourced from PubChem (CID 160899607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).