2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid

C13H17N3O4S — CID 116683976

IUPAC2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(CC(=O)NNC(=O)c2cccs2)C1
InChIInChI=1S/C13H17N3O4S/c1-8(13(19)20)9-5-16(6-9)7-11(17)14-15-12(18)10-3-2-4-21-10/h2-4,8-9H,5-7H2,1H3,(H,14,17)(H,15,18)(H,19,20)
InChIKeyGTFPCKDSRIMAIS-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.16
Rot. Bonds5

About 2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid

2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid (PubChem CID 116683976) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid
PubChem CID116683976
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(CC(=O)NNC(=O)c2cccs2)C1
InChIInChI=1S/C13H17N3O4S/c1-8(13(19)20)9-5-16(6-9)7-11(17)14-15-12(18)10-3-2-4-21-10/h2-4,8-9H,5-7H2,1H3,(H,14,17)(H,15,18)(H,19,20)
InChIKeyGTFPCKDSRIMAIS-UHFFFAOYSA-N
XLogP0.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3-amino-4-methylpyrrolidin-1-yl)acetyl]thiophene-2-carbohydrazide
CID 103577312
2-[1-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]azetidin-3-yl]propanoic acid
CID 116684068
N'-[2-(4-hydroxypiperidin-1-yl)acetyl]thiophene-2-carbohydrazide
CID 60674119
2-[1-(thiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116680820
N'-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetyl]thiophene-2-carbohydrazide
CID 115314251
N'-(3-methylbutanoyl)thiophene-2-carbohydrazide;hydrate
CID 139072563
2-[1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116684363
1-N',4-N'-bis(thiophene-2-carbonyl)butanedihydrazide
CID 3715888
N'-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]thiophene-2-carbohydrazide
CID 66137028
N-[4-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 47091649
1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]piperidine-2-carboxylic acid
CID 43441254
N'-[2-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]acetyl]thiophene-2-carbohydrazide
CID 81209025

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid (CID 116683976) is 2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(CC(=O)NNC(=O)c2cccs2)C1.
What is the InChIKey of 2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid?
The InChIKey is GTFPCKDSRIMAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8(13(19)20)9-5-16(6-9)7-11(17)14-15-12(18)10-3-2-4-21-10/h2-4,8-9H,5-7H2,1H3,(H,14,17)(H,15,18)(H,19,20).
What are the key properties of 2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid?
2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116683976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).