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

C22H27NO2S — CID 130239394

IUPAC5,5-dimethyl-2-[2-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1CCCN1c1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C22H27NO2S/c1-14-7-6-12-23(14)17-9-5-4-8-15(17)20-19(21(24)25)16-13-22(2,3)11-10-18(16)26-20/h4-5,8-9,14H,6-7,10-13H2,1-3H3,(H,24,25)
InChIKeyHVKCXXBWRSACGM-UHFFFAOYSA-N
MW369.53 g/mol
LogP5.62
Rot. Bonds3

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

5,5-dimethyl-2-[2-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130239394) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130239394
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name5,5-dimethyl-2-[2-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1CCCN1c1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C22H27NO2S/c1-14-7-6-12-23(14)17-9-5-4-8-15(17)20-19(21(24)25)16-13-22(2,3)11-10-18(16)26-20/h4-5,8-9,14H,6-7,10-13H2,1-3H3,(H,24,25)
InChIKeyHVKCXXBWRSACGM-UHFFFAOYSA-N
XLogP5.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.62
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-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[2-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130239394) is 5,5-dimethyl-2-[2-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[2-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[2-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1CCCN1c1ccccc1-c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 5,5-dimethyl-2-[2-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is HVKCXXBWRSACGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-14-7-6-12-23(14)17-9-5-4-8-15(17)20-19(21(24)25)16-13-22(2,3)11-10-18(16)26-20/h4-5,8-9,14H,6-7,10-13H2,1-3H3,(H,24,25).
What are the key properties of 5,5-dimethyl-2-[2-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[2-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 369.53 g/mol, XLogP of 5.62, 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-(2-methylpyrrolidin-1-yl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130239394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).