2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid

C11H11Br2NO3S — CID 107949088

IUPAC2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H11Br2NO3S/c12-8-5-7(10(13)18-8)11(17)14-3-1-2-6(14)4-9(15)16/h5-6H,1-4H2,(H,15,16)
InChIKeyQLBRKTGESRSKNB-UHFFFAOYSA-N
MW397.09 g/mol
LogP3.35
Rot. Bonds3

About 2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid

2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid (PubChem CID 107949088) has the molecular formula C11H11Br2NO3S and a molecular weight of 397.09 g/mol. Its IUPAC name is 2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
PubChem CID107949088
Molecular FormulaC11H11Br2NO3S
Molecular Weight397.09 g/mol
Exact Mass394.88
IUPAC Name2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C11H11Br2NO3S/c12-8-5-7(10(13)18-8)11(17)14-3-1-2-6(14)4-9(15)16/h5-6H,1-4H2,(H,15,16)
InChIKeyQLBRKTGESRSKNB-UHFFFAOYSA-N
XLogP3.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.09
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dibromothiophen-3-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956215
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 107965902
[2-(2-chloroethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021795
2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79981389
2-[1-(2,5-dichlorothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 114020976
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370095
2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371449
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
(2S)-1-(2,5-dibromothiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 107949313
2-[1-(2-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899664
2-[1-(4-methylthiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79802677

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid (CID 107949088) is 2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)c1cc(Br)sc1Br.
What is the InChIKey of 2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is QLBRKTGESRSKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO3S/c12-8-5-7(10(13)18-8)11(17)14-3-1-2-6(14)4-9(15)16/h5-6H,1-4H2,(H,15,16).
What are the key properties of 2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid?
2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 397.09 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 107949088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).