[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

C17H21NO6S — CID 55306071

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H21NO6S/c1-12-2-4-13(5-3-12)15(19)6-7-17(21)24-10-16(20)18-14-8-9-25(22,23)11-14/h2-5,14H,6-11H2,1H3,(H,18,20)
InChIKeyKRXBRDLTHWGAFE-UHFFFAOYSA-N
MW367.42 g/mol
LogP0.80
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 55306071) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID55306071
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H21NO6S/c1-12-2-4-13(5-3-12)15(19)6-7-17(21)24-10-16(20)18-14-8-9-25(22,23)11-14/h2-5,14H,6-11H2,1H3,(H,18,20)
InChIKeyKRXBRDLTHWGAFE-UHFFFAOYSA-N
XLogP0.80
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579632
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227113
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6600214
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4034236
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306777
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 51240360
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815676
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3525656
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 15978199
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843532

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (CID 55306071) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is KRXBRDLTHWGAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-12-2-4-13(5-3-12)15(19)6-7-17(21)24-10-16(20)18-14-8-9-25(22,23)11-14/h2-5,14H,6-11H2,1H3,(H,18,20).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 367.42 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 55306071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).