[1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate

C15H21NO3S — CID 645876

IUPAC[1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate
SMILESCCC(OC(=O)c1cccs1)C(=O)NC1CCCCC1
InChIInChI=1S/C15H21NO3S/c1-2-12(19-15(18)13-9-6-10-20-13)14(17)16-11-7-4-3-5-8-11/h6,9-12H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyKKTHOBSMXFEUKH-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.13
Rot. Bonds5

About [1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate

[1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate (PubChem CID 645876) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate
PubChem CID645876
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name[1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate
SMILESCCC(OC(=O)c1cccs1)C(=O)NC1CCCCC1
InChIInChI=1S/C15H21NO3S/c1-2-12(19-15(18)13-9-6-10-20-13)14(17)16-11-7-4-3-5-8-11/h6,9-12H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyKKTHOBSMXFEUKH-UHFFFAOYSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
CID 2099233
[2-(Cyclohexylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2355136
[2-(Cyclopropylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2407246
[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
[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
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4649226

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate (CID 645876) is [1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate is CCC(OC(=O)c1cccs1)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate?
The InChIKey is KKTHOBSMXFEUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-2-12(19-15(18)13-9-6-10-20-13)14(17)16-11-7-4-3-5-8-11/h6,9-12H,2-5,7-8H2,1H3,(H,16,17).
What are the key properties of [1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate?
[1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate has a molecular weight of 295.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 645876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).