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

C11H12INO3S — CID 79684794

IUPAC2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2csc(I)c2)C1
InChIInChI=1S/C11H12INO3S/c12-9-4-8(6-17-9)11(16)13-2-1-7(5-13)3-10(14)15/h4,6-7H,1-3,5H2,(H,14,15)
InChIKeyGUAVFHUNGFXWEN-UHFFFAOYSA-N
MW365.19 g/mol
LogP2.29
Rot. Bonds3

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

2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid (PubChem CID 79684794) has the molecular formula C11H12INO3S and a molecular weight of 365.19 g/mol. Its IUPAC name is 2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid
PubChem CID79684794
Molecular FormulaC11H12INO3S
Molecular Weight365.19 g/mol
Exact Mass364.96
IUPAC Name2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)c2csc(I)c2)C1
InChIInChI=1S/C11H12INO3S/c12-9-4-8(6-17-9)11(16)13-2-1-7(5-13)3-10(14)15/h4,6-7H,1-3,5H2,(H,14,15)
InChIKeyGUAVFHUNGFXWEN-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 115746358
[3-(aminomethyl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 119484110
(5-iodothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539259
[4-(hydroxymethyl)piperidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 79693125
[4-[(dimethylamino)methyl]piperidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 78950588
[4-(ethylaminomethyl)piperidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 80551583
[3-(dimethylamino)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 78949609
(5-iodothiophen-3-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413710
(4-bromopiperidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 80661761
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 80553930
2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid
CID 82833380
2-[1-(4-iodobenzoyl)piperidin-4-yl]acetic acid
CID 78980430

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid (CID 79684794) is 2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(C(=O)c2csc(I)c2)C1.
What is the InChIKey of 2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is GUAVFHUNGFXWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO3S/c12-9-4-8(6-17-9)11(16)13-2-1-7(5-13)3-10(14)15/h4,6-7H,1-3,5H2,(H,14,15).
What are the key properties of 2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid?
2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 365.19 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 79684794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).