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

C15H17NO2S — CID 2055729

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc(C)n1-c1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C15H17NO2S/c1-9-7-8-10(2)16(9)14-13(15(17)18)11-5-3-4-6-12(11)19-14/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeySJKZSURXGGPPSD-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.73
Rot. Bonds2

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

2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 2055729) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID2055729
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1ccc(C)n1-c1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C15H17NO2S/c1-9-7-8-10(2)16(9)14-13(15(17)18)11-5-3-4-6-12(11)19-14/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeySJKZSURXGGPPSD-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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Related Compounds

2-Methyl-6-(thiophen-2-yl)pyridine-3-carboxylic acid
CID 8893255
2-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-thiophenecarboxylic acid
CID 2808627
4,5,6,7-Tetrahydro-2-(1H-pyrrol-1-yl)benzo(b)thiophene-3-carboxylic acid
CID 913166
2-(2-formyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 754515
2-(3-Formyl-2,5-dimethyl-1-pyrrolyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester
CID 879331
2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2967291
2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethyl-3-thiophenecarboxylic acid
CID 1265683
ethyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 717635
2-methyl-4-phenyl-1,3-thiazole-5-carboxylic Acid
CID 7131132
Ethyl 2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 2879073
3-[2-Methyl-5-(4-methylcyclohexyl)pyrrol-1-yl]-5-phenylthiophene-2-carboxylic acid
CID 118707991
5,6-Dihydro-2-(1H-pyrrol-1-yl)-4H-cyclopenta(b)thiophene-3-carboxylic acid
CID 6618894

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 2055729) is 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1ccc(C)n1-c1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is SJKZSURXGGPPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-9-7-8-10(2)16(9)14-13(15(17)18)11-5-3-4-6-12(11)19-14/h7-8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-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 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 2055729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).