[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

C17H21NO5S — CID 46544845

IUPAC[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCC(OC(=O)CC1C=CS(=O)(=O)C1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C17H21NO5S/c1-12(15-6-4-3-5-7-15)18-17(20)13(2)23-16(19)10-14-8-9-24(21,22)11-14/h3-9,12-14H,10-11H2,1-2H3,(H,18,20)
InChIKeyIJVCWLLFZYWIIM-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.74
Rot. Bonds6

About [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 46544845) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
PubChem CID46544845
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCC(OC(=O)CC1C=CS(=O)(=O)C1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C17H21NO5S/c1-12(15-6-4-3-5-7-15)18-17(20)13(2)23-16(19)10-14-8-9-24(21,22)11-14/h3-9,12-14H,10-11H2,1-2H3,(H,18,20)
InChIKeyIJVCWLLFZYWIIM-UHFFFAOYSA-N
XLogP1.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate with MolForge

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Related Compounds

propan-2-yl 3-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-3-phenylpropanoate
CID 55439937
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640717
(2R)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10375743
(2S)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10330656
(2S)-2-phenoxy-N-[(1S)-1-phenylethyl]propanamide
CID 835918
2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135875096
[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] 4-(2,5-dioxoimidazolidin-1-yl)butanoate
CID 51968200
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46548126
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9066029
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578892

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (CID 46544845) is [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is CC(OC(=O)CC1C=CS(=O)(=O)C1)C(=O)NC(C)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is IJVCWLLFZYWIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-12(15-6-4-3-5-7-15)18-17(20)13(2)23-16(19)10-14-8-9-24(21,22)11-14/h3-9,12-14H,10-11H2,1-2H3,(H,18,20).
What are the key properties of [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 351.42 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 46544845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).