[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate

C15H19NO3S — CID 2379586

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)NCCC1=CCCCC1
InChIInChI=1S/C15H19NO3S/c17-14(11-19-15(18)13-7-4-10-20-13)16-9-8-12-5-2-1-3-6-12/h4-5,7,10H,1-3,6,8-9,11H2,(H,16,17)
InChIKeyDWGRNSKETKACHL-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.91
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 2379586) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID2379586
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)NCCC1=CCCCC1
InChIInChI=1S/C15H19NO3S/c17-14(11-19-15(18)13-7-4-10-20-13)16-9-8-12-5-2-1-3-6-12/h4-5,7,10H,1-3,6,8-9,11H2,(H,16,17)
InChIKeyDWGRNSKETKACHL-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
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-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate (CID 2379586) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is DWGRNSKETKACHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14(11-19-15(18)13-7-4-10-20-13)16-9-8-12-5-2-1-3-6-12/h4-5,7,10H,1-3,6,8-9,11H2,(H,16,17).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 2379586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).