5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C22H24F3NO2S — CID 145031502

IUPAC5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3cc(C(F)(F)F)ccc3N3CCCC3)c(C(=O)O)c2C1
InChIInChI=1S/C22H24F3NO2S/c1-21(2)8-7-17-15(12-21)18(20(27)28)19(29-17)14-11-13(22(23,24)25)5-6-16(14)26-9-3-4-10-26/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,27,28)
InChIKeyDUYCGDJLFFHJKI-UHFFFAOYSA-N
MW423.50 g/mol
LogP6.25
Rot. Bonds3

About 5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 145031502) has the molecular formula C22H24F3NO2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID145031502
Molecular FormulaC22H24F3NO2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3cc(C(F)(F)F)ccc3N3CCCC3)c(C(=O)O)c2C1
InChIInChI=1S/C22H24F3NO2S/c1-21(2)8-7-17-15(12-21)18(20(27)28)19(29-17)14-11-13(22(23,24)25)5-6-16(14)26-9-3-4-10-26/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,27,28)
InChIKeyDUYCGDJLFFHJKI-UHFFFAOYSA-N
XLogP6.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 145031502) is 5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3cc(C(F)(F)F)ccc3N3CCCC3)c(C(=O)O)c2C1.
What is the InChIKey of 5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is DUYCGDJLFFHJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2S/c1-21(2)8-7-17-15(12-21)18(20(27)28)19(29-17)14-11-13(22(23,24)25)5-6-16(14)26-9-3-4-10-26/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,27,28).
What are the key properties of 5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 423.50 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 145031502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).