2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial

C12H15NOS2 — CID 145108412

IUPAC2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial
SMILESCC(C)(C=S)C(=O)N1CCC1c1cccs1
InChIInChI=1S/C12H15NOS2/c1-12(2,8-15)11(14)13-6-5-9(13)10-4-3-7-16-10/h3-4,7-9H,5-6H2,1-2H3
InChIKeyFYYLSUHNEZZOAK-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.05
Rot. Bonds3

About 2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial

2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial (PubChem CID 145108412) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial
PubChem CID145108412
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial
SMILESCC(C)(C=S)C(=O)N1CCC1c1cccs1
InChIInChI=1S/C12H15NOS2/c1-12(2,8-15)11(14)13-6-5-9(13)10-4-3-7-16-10/h3-4,7-9H,5-6H2,1-2H3
InChIKeyFYYLSUHNEZZOAK-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial 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

3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
CID 63679619
2-(aminomethyl)-2-ethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 115432019
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
(E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid
CID 54874829
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
2,3-dihydro-1-benzothiophen-2-yl-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 24645948
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78963103
(3-methyl-1-propylpyrazol-4-yl)-(2-thiophen-2-ylazetidin-1-yl)methanone
CID 77096026
(2R)-1-tert-butylsulfinyl-2-thiophen-2-ylpyrrolidine
CID 67330407
(2-methylpyrrolidin-3-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 79388678

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial?
The IUPAC name of 2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial (CID 145108412) is 2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial is CC(C)(C=S)C(=O)N1CCC1c1cccs1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial?
The InChIKey is FYYLSUHNEZZOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-12(2,8-15)11(14)13-6-5-9(13)10-4-3-7-16-10/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial?
2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial has a molecular weight of 253.39 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-(2-thiophen-2-ylazetidin-1-yl)propanethial is sourced from PubChem (CID 145108412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).