5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C21H25NO2S — CID 130239880

IUPAC5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3)c(C(=O)O)c2C1
InChIInChI=1S/C21H25NO2S/c1-21(2)10-9-17-16(13-21)18(20(23)24)19(25-17)14-5-7-15(8-6-14)22-11-3-4-12-22/h5-8H,3-4,9-13H2,1-2H3,(H,23,24)
InChIKeyMOINVAHSGQNZSV-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.23
Rot. Bonds3

About 5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130239880) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130239880
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3)c(C(=O)O)c2C1
InChIInChI=1S/C21H25NO2S/c1-21(2)10-9-17-16(13-21)18(20(23)24)19(25-17)14-5-7-15(8-6-14)22-11-3-4-12-22/h5-8H,3-4,9-13H2,1-2H3,(H,23,24)
InChIKeyMOINVAHSGQNZSV-UHFFFAOYSA-N
XLogP5.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.23
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-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130239880) is 5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3ccc(N4CCCC4)cc3)c(C(=O)O)c2C1.
What is the InChIKey of 5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is MOINVAHSGQNZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-21(2)10-9-17-16(13-21)18(20(23)24)19(25-17)14-5-7-15(8-6-14)22-11-3-4-12-22/h5-8H,3-4,9-13H2,1-2H3,(H,23,24).
What are the key properties of 5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 355.50 g/mol, XLogP of 5.23, 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-(4-pyrrolidin-1-ylphenyl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130239880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).