3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid

C22H18F3N3O3S — CID 52941460

IUPAC3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(=O)O)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H18F3N3O3S/c1-2-21(31,22(23,24)25)17-12-28(27-26-17)11-13-8-9-15-16(10-13)32-19(20(29)30)18(15)14-6-4-3-5-7-14/h3-10,12,31H,2,11H2,1H3,(H,29,30)
InChIKeyAKRVYESJGFQGPJ-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.07
Rot. Bonds6

About 3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid

3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 52941460) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is 3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID52941460
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Name3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(=O)O)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H18F3N3O3S/c1-2-21(31,22(23,24)25)17-12-28(27-26-17)11-13-8-9-15-16(10-13)32-19(20(29)30)18(15)14-6-4-3-5-7-14/h3-10,12,31H,2,11H2,1H3,(H,29,30)
InChIKeyAKRVYESJGFQGPJ-UHFFFAOYSA-N
XLogP5.07
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid (CID 52941460) is 3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid is CCC(O)(c1cn(Cc2ccc3c(-c4ccccc4)c(C(=O)O)sc3c2)nn1)C(F)(F)F.
What is the InChIKey of 3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is AKRVYESJGFQGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-2-21(31,22(23,24)25)17-12-28(27-26-17)11-13-8-9-15-16(10-13)32-19(20(29)30)18(15)14-6-4-3-5-7-14/h3-10,12,31H,2,11H2,1H3,(H,29,30).
What are the key properties of 3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid?
3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 461.47 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 52941460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).