[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C18H25NO4S — CID 2383250

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCN(C(=O)COC(=O)CCC(=O)c1cccs1)C1CCCCC1
InChIInChI=1S/C18H25NO4S/c1-2-19(14-7-4-3-5-8-14)17(21)13-23-18(22)11-10-15(20)16-9-6-12-24-16/h6,9,12,14H,2-5,7-8,10-11,13H2,1H3
InChIKeyDBATZTDAOLZKFB-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.44
Rot. Bonds8

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2383250) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2383250
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCN(C(=O)COC(=O)CCC(=O)c1cccs1)C1CCCCC1
InChIInChI=1S/C18H25NO4S/c1-2-19(14-7-4-3-5-8-14)17(21)13-23-18(22)11-10-15(20)16-9-6-12-24-16/h6,9,12,14H,2-5,7-8,10-11,13H2,1H3
InChIKeyDBATZTDAOLZKFB-UHFFFAOYSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2383250) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CCN(C(=O)COC(=O)CCC(=O)c1cccs1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is DBATZTDAOLZKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-2-19(14-7-4-3-5-8-14)17(21)13-23-18(22)11-10-15(20)16-9-6-12-24-16/h6,9,12,14H,2-5,7-8,10-11,13H2,1H3.
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 351.47 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2383250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).