[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate

C21H31NO5S — CID 55315559

IUPAC[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate
SMILESCc1cc(C(=O)COC(=O)CCC2CCCCC2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H31NO5S/c1-15-12-19(16(2)22(15)18-10-11-28(25,26)14-18)20(23)13-27-21(24)9-8-17-6-4-3-5-7-17/h12,17-18H,3-11,13-14H2,1-2H3
InChIKeyIHQHUXKLMQBCIK-UHFFFAOYSA-N
MW409.55 g/mol
LogP3.55
Rot. Bonds7

About [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate (PubChem CID 55315559) has the molecular formula C21H31NO5S and a molecular weight of 409.55 g/mol. Its IUPAC name is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate
PubChem CID55315559
Molecular FormulaC21H31NO5S
Molecular Weight409.55 g/mol
Exact Mass409.19
IUPAC Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate
SMILESCc1cc(C(=O)COC(=O)CCC2CCCCC2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H31NO5S/c1-15-12-19(16(2)22(15)18-10-11-28(25,26)14-18)20(23)13-27-21(24)9-8-17-6-4-3-5-7-17/h12,17-18H,3-11,13-14H2,1-2H3
InChIKeyIHQHUXKLMQBCIK-UHFFFAOYSA-N
XLogP3.55
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 29462459
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759490
4-O-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851556
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 42987089
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42903932
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
2-cyclohexylsulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60588607
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797675
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860036
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 7775591
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 43029956
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55317019

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate?
The IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate (CID 55315559) is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate.
What is the SMILES notation for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate?
The canonical SMILES for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate is Cc1cc(C(=O)COC(=O)CCC2CCCCC2)c(C)n1C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate?
The InChIKey is IHQHUXKLMQBCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5S/c1-15-12-19(16(2)22(15)18-10-11-28(25,26)14-18)20(23)13-27-21(24)9-8-17-6-4-3-5-7-17/h12,17-18H,3-11,13-14H2,1-2H3.
What are the key properties of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate?
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate has a molecular weight of 409.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate is sourced from PubChem (CID 55315559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).