2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid

C26H19FO4S — CID 139403857

IUPAC2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(F)cc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(C2CC2C(=O)O)cc1
InChIInChI=1S/C26H19FO4S/c1-13-2-7-16(27)10-19(13)24(29)25-23(18-9-8-17(28)11-22(18)32-25)15-5-3-14(4-6-15)20-12-21(20)26(30)31/h2-11,20-21,28H,12H2,1H3,(H,30,31)
InChIKeyGMQDCXHQGZXMRQ-UHFFFAOYSA-N
MW446.50 g/mol
LogP6.14
Rot. Bonds5

About 2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid

2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 139403857) has the molecular formula C26H19FO4S and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID139403857
Molecular FormulaC26H19FO4S
Molecular Weight446.50 g/mol
Exact Mass446.10
IUPAC Name2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(F)cc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(C2CC2C(=O)O)cc1
InChIInChI=1S/C26H19FO4S/c1-13-2-7-16(27)10-19(13)24(29)25-23(18-9-8-17(28)11-22(18)32-25)15-5-3-14(4-6-15)20-12-21(20)26(30)31/h2-11,20-21,28H,12H2,1H3,(H,30,31)
InChIKeyGMQDCXHQGZXMRQ-UHFFFAOYSA-N
XLogP6.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[6-hydroxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 157173109
2-[4-[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 157316029
(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
CID 139403968
2-[4-[2-(2,4-dihydroxy-6-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid;bis(2-[4-[6-hydroxy-2-(2-hydroxy-4,6-dimethylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid);2-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 159556067
[3-[4-(4-amino-1,3-oxazol-2-yl)phenyl]-6-hydroxy-1-benzothiophen-2-yl]-(5-fluoro-2-methylphenyl)methanone
CID 139403970
(4-chloro-2,6-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;(2-chloro-4-fluorophenyl)-[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159599936
[3-(4-ethenoxyphenyl)-6-hydroxy-1-benzothiophen-2-yl]-(3-fluoro-5-methylphenyl)methanone
CID 159332548
3-(3,5-difluoro-4-hydroxyphenyl)-6-fluoro-1-benzothiophene-2-carboxylic acid
CID 177019844
(1R)-2-(4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 105437337
(3,5-dimethylphenyl)-[6-hydroxy-3-[4-(4-hydroxy-1,3-thiazol-2-yl)phenyl]-1-benzothiophen-2-yl]methanone
CID 139403893
(E)-3-[4-[2-(4-chloro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenoxy]prop-2-enoic acid
CID 139403980
(E)-3-[4-[6-hydroxy-2-(2-hydroxy-6-methylbenzoyl)-1-benzothiophen-3-yl]phenyl]prop-2-enoic acid
CID 158968057

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid (CID 139403857) is 2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1ccc(F)cc1C(=O)c1sc2cc(O)ccc2c1-c1ccc(C2CC2C(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is GMQDCXHQGZXMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FO4S/c1-13-2-7-16(27)10-19(13)24(29)25-23(18-9-8-17(28)11-22(18)32-25)15-5-3-14(4-6-15)20-12-21(20)26(30)31/h2-11,20-21,28H,12H2,1H3,(H,30,31).
What are the key properties of 2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 446.50 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139403857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).