3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid

C11H15NO2S — CID 63639879

IUPAC3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1CCCN1Cc1ccsc1C(=O)O
InChIInChI=1S/C11H15NO2S/c1-8-3-2-5-12(8)7-9-4-6-15-10(9)11(13)14/h4,6,8H,2-3,5,7H2,1H3,(H,13,14)
InChIKeyMNCWANVJOUKCLZ-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.43
Rot. Bonds3

About 3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid

3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63639879) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63639879
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCC1CCCN1Cc1ccsc1C(=O)O
InChIInChI=1S/C11H15NO2S/c1-8-3-2-5-12(8)7-9-4-6-15-10(9)11(13)14/h4,6,8H,2-3,5,7H2,1H3,(H,13,14)
InChIKeyMNCWANVJOUKCLZ-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639561
3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid
CID 113441793
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carboxylic acid
CID 103196650
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carboxylic acid
CID 115560430
3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid
CID 98566283
methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 97054784
3-[(4-aminopiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63641091
3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid
CID 103230831
3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639899
1-(3-bromothiophen-2-yl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43794419
4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 62018782
3-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]thiophene-2-carboxylic acid
CID 114512714

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 63639879) is 3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid is CC1CCCN1Cc1ccsc1C(=O)O.
What is the InChIKey of 3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is MNCWANVJOUKCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8-3-2-5-12(8)7-9-4-6-15-10(9)11(13)14/h4,6,8H,2-3,5,7H2,1H3,(H,13,14).
What are the key properties of 3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).