[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C18H25NO4S — CID 3269340

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC1CCCC(NC(=O)COC(=O)CCC(=O)c2cccs2)C1C
InChIInChI=1S/C18H25NO4S/c1-12-5-3-6-14(13(12)2)19-17(21)11-23-18(22)9-8-15(20)16-7-4-10-24-16/h4,7,10,12-14H,3,5-6,8-9,11H2,1-2H3,(H,19,21)
InChIKeyJKLZLEHKDMFFMK-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.20
Rot. Bonds7

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 3269340) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID3269340
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC1CCCC(NC(=O)COC(=O)CCC(=O)c2cccs2)C1C
InChIInChI=1S/C18H25NO4S/c1-12-5-3-6-14(13(12)2)19-17(21)11-23-18(22)9-8-15(20)16-7-4-10-24-16/h4,7,10,12-14H,3,5-6,8-9,11H2,1-2H3,(H,19,21)
InChIKeyJKLZLEHKDMFFMK-UHFFFAOYSA-N
XLogP3.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate with MolForge

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2365065
[2-Oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4299310
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 4043857
Diphenylacetylamino-acetic acid 2-oxo-2-thiophen-2-yl-ethyl ester
CID 3154680
4-Oxo-4-thiophen-2-ylbutanoic acid [2-(ethylamino)-2-oxoethyl] ester
CID 3977672
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4544969
[2-Oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2103833
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2383250
[2-(Benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
[2-(Tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3280828
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4650308
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5053667

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 3269340) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CC1CCCC(NC(=O)COC(=O)CCC(=O)c2cccs2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is JKLZLEHKDMFFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-12-5-3-6-14(13(12)2)19-17(21)11-23-18(22)9-8-15(20)16-7-4-10-24-16/h4,7,10,12-14H,3,5-6,8-9,11H2,1-2H3,(H,19,21).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 351.47 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 3269340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).