2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid

C15H15NO2S — CID 168515211

IUPAC2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccsc2)cc1N1CCCC1
InChIInChI=1S/C15H15NO2S/c17-15(18)13-4-3-11(12-5-8-19-10-12)9-14(13)16-6-1-2-7-16/h3-5,8-10H,1-2,6-7H2,(H,17,18)
InChIKeySHSPBBJFTCCMGA-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.71
Rot. Bonds3

About 2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid

2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid (PubChem CID 168515211) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid
PubChem CID168515211
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccsc2)cc1N1CCCC1
InChIInChI=1S/C15H15NO2S/c17-15(18)13-4-3-11(12-5-8-19-10-12)9-14(13)16-6-1-2-7-16/h3-5,8-10H,1-2,6-7H2,(H,17,18)
InChIKeySHSPBBJFTCCMGA-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azepan-1-yl)-4-fluorobenzoic acid
CID 79686942
4-methyl-2-piperidin-1-ylbenzoic acid
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1-(3-thiophen-3-ylphenyl)pyrrolidine
CID 145461347
4-cyano-2-pyrrolidin-1-ylbenzoic acid
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4-thiophen-3-ylbenzene-1,3-dicarboxylic acid
CID 59395096
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid
CID 69054191
3-pyrrolidin-1-ylnaphthalene-2-carboxylic acid
CID 79679992
2-(azepan-1-yl)-5-hydroxybenzoic acid
CID 12784733
5-methyl-2-thiophen-3-ylbenzoic acid
CID 53224821
2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid
CID 169341212
4-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid
CID 175826242
1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxylic acid
CID 10425565

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid?
The IUPAC name of 2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid (CID 168515211) is 2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid.
What is the SMILES notation for 2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid?
The canonical SMILES for 2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid is O=C(O)c1ccc(-c2ccsc2)cc1N1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid?
The InChIKey is SHSPBBJFTCCMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-15(18)13-4-3-11(12-5-8-19-10-12)9-14(13)16-6-1-2-7-16/h3-5,8-10H,1-2,6-7H2,(H,17,18).
What are the key properties of 2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid?
2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid has a molecular weight of 273.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid is sourced from PubChem (CID 168515211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).