[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate

C22H25NO5S — CID 45352131

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)CC2CCS(=O)(=O)C2)c2ccccc2)c1
InChIInChI=1S/C22H25NO5S/c1-15-8-9-16(2)19(12-15)23-22(25)21(18-6-4-3-5-7-18)28-20(24)13-17-10-11-29(26,27)14-17/h3-9,12,17,21H,10-11,13-14H2,1-2H3,(H,23,25)
InChIKeyQDVDPTFHZYBTRD-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.35
Rot. Bonds6

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 45352131) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID45352131
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)CC2CCS(=O)(=O)C2)c2ccccc2)c1
InChIInChI=1S/C22H25NO5S/c1-15-8-9-16(2)19(12-15)23-22(25)21(18-6-4-3-5-7-18)28-20(24)13-17-10-11-29(26,27)14-17/h3-9,12,17,21H,10-11,13-14H2,1-2H3,(H,23,25)
InChIKeyQDVDPTFHZYBTRD-UHFFFAOYSA-N
XLogP3.35
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate with MolForge

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Related Compounds

[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722308
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973
(2S)-N-(2,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-phenylacetamide
CID 8009326
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2-methylphenoxy)acetate
CID 7767655
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734357
trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11921020
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
CID 2390740
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate
CID 7841684
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701259
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 30641796
(2R)-N-(2,5-dimethylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 30641777
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate (CID 45352131) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate is Cc1ccc(C)c(NC(=O)C(OC(=O)CC2CCS(=O)(=O)C2)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is QDVDPTFHZYBTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-15-8-9-16(2)19(12-15)23-22(25)21(18-6-4-3-5-7-18)28-20(24)13-17-10-11-29(26,27)14-17/h3-9,12,17,21H,10-11,13-14H2,1-2H3,(H,23,25).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 415.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 45352131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).