2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide

C14H16ClNO3S — CID 2939525

IUPAC2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCSC1=O
InChIInChI=1S/C14H16ClNO3S/c1-14(2,19-10-5-3-9(15)4-6-10)13(18)16-11-7-8-20-12(11)17/h3-6,11H,7-8H2,1-2H3,(H,16,18)
InChIKeyWUXYICQFHVPMFN-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.65
Rot. Bonds4

About 2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide

2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide (PubChem CID 2939525) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide
PubChem CID2939525
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCSC1=O
InChIInChI=1S/C14H16ClNO3S/c1-14(2,19-10-5-3-9(15)4-6-10)13(18)16-11-7-8-20-12(11)17/h3-6,11H,7-8H2,1-2H3,(H,16,18)
InChIKeyWUXYICQFHVPMFN-UHFFFAOYSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide 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

2-(4-chlorophenoxy)-N-cyclohexyl-2-methylpropanamide
CID 5070146
2-(4-chlorophenoxy)-N-cyclopentylbutanamide
CID 6473403
2-(4-chlorophenoxy)-N-cyclopropyl-2-methylpropanamide
CID 17476178
4-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)butanamide
CID 56672559
Propionamide, 2-(p-chlorophenoxy)-N-(2-(dimethylamino)ethyl)-2-methyl-
CID 2184467
2-(2,4-dichlorophenoxy)-N-(2-oxothiolan-3-yl)acetamide
CID 653735
(S)-2-(4-chlorophenoxy)-N-(2-oxotetrahydrofuran-3-yl)acetamide
CID 44581695
N-(2-oxotetrahydrothiophen-3-yl)-2-phenoxybutanamide
CID 3155139
N-(2-oxothiolan-3-yl)-2-phenoxyacetamide
CID 2904031
4-Thiazolidinecarboxylic acid, 3-(2-(p-chlorophenoxy)-2-methylpropionyl)-5,5-dimethyl-
CID 3057278
Timofibrate
CID 68834
2-(4-chlorophenoxy)-N-(2-oxothiolan-3-yl)acetamide
CID 654685

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide (CID 2939525) is 2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCSC1=O.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide?
The InChIKey is WUXYICQFHVPMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-14(2,19-10-5-3-9(15)4-6-10)13(18)16-11-7-8-20-12(11)17/h3-6,11H,7-8H2,1-2H3,(H,16,18).
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide?
2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide has a molecular weight of 313.81 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-N-(2-oxothiolan-3-yl)propanamide is sourced from PubChem (CID 2939525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).