[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate

C15H21NO3S — CID 4043857

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2cccs2)C1C
InChIInChI=1S/C15H21NO3S/c1-10-5-3-6-12(11(10)2)16-14(17)9-19-15(18)13-7-4-8-20-13/h4,7-8,10-12H,3,5-6,9H2,1-2H3,(H,16,17)
InChIKeyOTYSXRLCDKZLCS-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.85
Rot. Bonds4

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 4043857) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID4043857
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCC1CCCC(NC(=O)COC(=O)c2cccs2)C1C
InChIInChI=1S/C15H21NO3S/c1-10-5-3-6-12(11(10)2)16-14(17)9-19-15(18)13-7-4-8-20-13/h4,7-8,10-12H,3,5-6,9H2,1-2H3,(H,16,17)
InChIKeyOTYSXRLCDKZLCS-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Butan-2-ylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4876898
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
CID 2099233
[2-(Cyclohexylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2355136
[2-(Ethylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2418493
[2-(Cyclopentylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2432541
[(2-Phenylethyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2436450
2-Oxo-2-[(thiophen-2-ylmethyl)amino]ethyl 2-methylbenzoate
CID 2480348
[1-(4-Fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3220334
Thiophene-2-carboxylic acid 1-cyclopropylcarbamoyl-ethyl ester
CID 3227620
2-(Benzylamino)-2-oxoethyl 3-methylthiophene-2-carboxylate
CID 3266695
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3508798
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4282910

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate (CID 4043857) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate is CC1CCCC(NC(=O)COC(=O)c2cccs2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is OTYSXRLCDKZLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10-5-3-6-12(11(10)2)16-14(17)9-19-15(18)13-7-4-8-20-13/h4,7-8,10-12H,3,5-6,9H2,1-2H3,(H,16,17).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 295.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 4043857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).