3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide

C16H23NO4S — CID 47024244

IUPAC3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
SMILESCc1cccc(OCCC(=O)NC2(C)CCS(=O)(=O)C2)c1C
InChIInChI=1S/C16H23NO4S/c1-12-5-4-6-14(13(12)2)21-9-7-15(18)17-16(3)8-10-22(19,20)11-16/h4-6H,7-11H2,1-3H3,(H,17,18)
InChIKeyQRODOIOSEYGYKS-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.77
Rot. Bonds5

About 3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide

3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide (PubChem CID 47024244) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
PubChem CID47024244
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
SMILESCc1cccc(OCCC(=O)NC2(C)CCS(=O)(=O)C2)c1C
InChIInChI=1S/C16H23NO4S/c1-12-5-4-6-14(13(12)2)21-9-7-15(18)17-16(3)8-10-22(19,20)11-16/h4-6H,7-11H2,1-3H3,(H,17,18)
InChIKeyQRODOIOSEYGYKS-UHFFFAOYSA-N
XLogP1.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704746
2-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716580
2-(2-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 18157918
4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
CID 8849501
2-(2-acetamidophenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7867185
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide
CID 78789298
4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
CID 8571377
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
N-cyclopentyl-3-(2,3-dimethylphenoxy)propanamide
CID 60737583
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)pentanamide
CID 43697288
2-(3-chlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7818825
3-(2,3-dimethylphenoxy)-N-(1H-pyrazol-5-yl)propanamide
CID 61394030

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide (CID 47024244) is 3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide is Cc1cccc(OCCC(=O)NC2(C)CCS(=O)(=O)C2)c1C.
What is the InChIKey of 3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is QRODOIOSEYGYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-5-4-6-14(13(12)2)21-9-7-15(18)17-16(3)8-10-22(19,20)11-16/h4-6H,7-11H2,1-3H3,(H,17,18).
What are the key properties of 3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 325.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 47024244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).