4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid

C17H8F3NO3S — CID 126667370

IUPAC4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2sc(C(F)(F)F)cc2c1
InChIInChI=1S/C17H8F3NO3S/c18-17(19,20)14-6-10-3-8(7-21)4-12(15(10)25-14)9-1-2-11(16(23)24)13(22)5-9/h1-6,22H,(H,23,24)
InChIKeyUGBRBABFQWNJCY-UHFFFAOYSA-N
MW363.32 g/mol
LogP4.86
Rot. Bonds2

About 4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid

4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid (PubChem CID 126667370) has the molecular formula C17H8F3NO3S and a molecular weight of 363.32 g/mol. Its IUPAC name is 4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid
PubChem CID126667370
Molecular FormulaC17H8F3NO3S
Molecular Weight363.32 g/mol
Exact Mass363.02
IUPAC Name4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid
SMILESN#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2sc(C(F)(F)F)cc2c1
InChIInChI=1S/C17H8F3NO3S/c18-17(19,20)14-6-10-3-8(7-21)4-12(15(10)25-14)9-1-2-11(16(23)24)13(22)5-9/h1-6,22H,(H,23,24)
InChIKeyUGBRBABFQWNJCY-UHFFFAOYSA-N
XLogP4.86
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoic acid;methyl 4-(3-cyanonaphthalen-1-yl)-2-hydroxybenzoate
CID 159501385
4-(5-cyano-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxybenzoic acid
CID 126667478
methyl 4-[5-cyano-2-(trifluoromethyl)-1H-indol-7-yl]-2-hydroxybenzoate
CID 126649269
4-(2,6-dicyano-1-methylindol-4-yl)-2-hydroxybenzoic acid
CID 126667595
4-(5-cyano-1-benzofuran-7-yl)-2-methylbenzoic acid
CID 155267038
4-(4-cyano-5-phenylthiophen-2-yl)-2-hydroxybenzoic acid
CID 45376371
7-methoxy-5-methyl-2-(trifluoromethyl)-1-benzothiophene;7-methoxy-2-(trifluoromethyl)-1-benzothiophene-5-carbonitrile
CID 157413643
4-(2,4-dichlorophenyl)-2-hydroxybenzoic acid
CID 53227675
5-cyano-2-methoxy-3-(trifluoromethyl)benzoic acid
CID 83668804
2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258
4-(3-cyanopyrrol-1-yl)-2-hydroxybenzoic acid
CID 59477772
4-bromo-1-methyl-2-(trifluoromethyl)indole-6-carbonitrile;methyl 4-[6-cyano-1-methyl-2-(trifluoromethyl)indol-4-yl]-2-hydroxybenzoate
CID 157450928

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid (CID 126667370) is 4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid is N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2sc(C(F)(F)F)cc2c1.
What is the InChIKey of 4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid?
The InChIKey is UGBRBABFQWNJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F3NO3S/c18-17(19,20)14-6-10-3-8(7-21)4-12(15(10)25-14)9-1-2-11(16(23)24)13(22)5-9/h1-6,22H,(H,23,24).
What are the key properties of 4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid?
4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid has a molecular weight of 363.32 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-2-(trifluoromethyl)-1-benzothiophen-7-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 126667370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).