2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid

C12H14BrNO3S — CID 79981389

IUPAC2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cc(C(=O)N2CCCC2CC(=O)O)sc1Br
InChIInChI=1S/C12H14BrNO3S/c1-7-5-9(18-11(7)13)12(17)14-4-2-3-8(14)6-10(15)16/h5,8H,2-4,6H2,1H3,(H,15,16)
InChIKeySDWKZVWMJUEWFQ-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.90
Rot. Bonds3

About 2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid

2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid (PubChem CID 79981389) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
PubChem CID79981389
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESCc1cc(C(=O)N2CCCC2CC(=O)O)sc1Br
InChIInChI=1S/C12H14BrNO3S/c1-7-5-9(18-11(7)13)12(17)14-4-2-3-8(14)6-10(15)16/h5,8H,2-4,6H2,1H3,(H,15,16)
InChIKeySDWKZVWMJUEWFQ-UHFFFAOYSA-N
XLogP2.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899329
2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 107949088
(2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 79982145
2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
2-[1-(4-ethyl-5-methylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 61009393
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453
2-[1-(4-methylthiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79802677
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
(4,5-dibromothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409173
2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 81470540
2-[1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61372450
2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 103400059

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid (CID 79981389) is 2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid is Cc1cc(C(=O)N2CCCC2CC(=O)O)sc1Br.
What is the InChIKey of 2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is SDWKZVWMJUEWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-7-5-9(18-11(7)13)12(17)14-4-2-3-8(14)6-10(15)16/h5,8H,2-4,6H2,1H3,(H,15,16).
What are the key properties of 2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid?
2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 332.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 79981389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).