3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

C15H17NO2S — CID 754329

IUPAC3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc(C)n1-c1c(C(=O)O)sc2c1CCCC2
InChIInChI=1S/C15H17NO2S/c1-9-7-8-10(2)16(9)13-11-5-3-4-6-12(11)19-14(13)15(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyDAAHOEKJSSYDKX-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.73
Rot. Bonds2

About 3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (PubChem CID 754329) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
PubChem CID754329
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc(C)n1-c1c(C(=O)O)sc2c1CCCC2
InChIInChI=1S/C15H17NO2S/c1-9-7-8-10(2)16(9)13-11-5-3-4-6-12(11)19-14(13)15(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyDAAHOEKJSSYDKX-UHFFFAOYSA-N
XLogP3.73
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (CID 754329) is 3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is Cc1ccc(C)n1-c1c(C(=O)O)sc2c1CCCC2.
What is the InChIKey of 3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is DAAHOEKJSSYDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-9-7-8-10(2)16(9)13-11-5-3-4-6-12(11)19-14(13)15(17)18/h7-8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 754329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).