1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid

C9H8INO3S — CID 79684884

IUPAC1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2csc(I)c2)C1
InChIInChI=1S/C9H8INO3S/c10-7-1-5(4-15-7)8(12)11-2-6(3-11)9(13)14/h1,4,6H,2-3H2,(H,13,14)
InChIKeyGQVSOZPRIMQHNL-UHFFFAOYSA-N
MW337.14 g/mol
LogP1.51
Rot. Bonds2

About 1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid

1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid (PubChem CID 79684884) has the molecular formula C9H8INO3S and a molecular weight of 337.14 g/mol. Its IUPAC name is 1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid
PubChem CID79684884
Molecular FormulaC9H8INO3S
Molecular Weight337.14 g/mol
Exact Mass336.93
IUPAC Name1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2csc(I)c2)C1
InChIInChI=1S/C9H8INO3S/c10-7-1-5(4-15-7)8(12)11-2-6(3-11)9(13)14/h1,4,6H,2-3H2,(H,13,14)
InChIKeyGQVSOZPRIMQHNL-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 51.51
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

1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118299
(3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978348
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 120657361
(3,5-dimethylpiperazin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 119564307
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 120746789
1-(5-iodothiophene-3-carbonyl)piperidine-4-carboxamide
CID 78948632
methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78949048
(4-bromopiperidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 80661761
2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid
CID 79684794
[3-(dimethylamino)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 78949609
(3-bromopiperidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 80660863
(5-iodothiophen-3-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413710

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid (CID 79684884) is 1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid is O=C(O)C1CN(C(=O)c2csc(I)c2)C1.
What is the InChIKey of 1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid?
The InChIKey is GQVSOZPRIMQHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO3S/c10-7-1-5(4-15-7)8(12)11-2-6(3-11)9(13)14/h1,4,6H,2-3H2,(H,13,14).
What are the key properties of 1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid?
1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid has a molecular weight of 337.14 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 79684884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).