[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C16H21NO3S — CID 3336867

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H21NO3S/c1-12-8-10-21-15(12)16(19)20-11-14(18)17-9-7-13-5-3-2-4-6-13/h5,8,10H,2-4,6-7,9,11H2,1H3,(H,17,18)
InChIKeyXLXXWTUECWCXNA-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.22
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 3336867) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID3336867
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H21NO3S/c1-12-8-10-21-15(12)16(19)20-11-14(18)17-9-7-13-5-3-2-4-6-13/h5,8,10H,2-4,6-7,9,11H2,1H3,(H,17,18)
InChIKeyXLXXWTUECWCXNA-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.22
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-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413047
[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
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-difluorobenzoate
CID 2481084
[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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 3336867) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is XLXXWTUECWCXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-8-10-21-15(12)16(19)20-11-14(18)17-9-7-13-5-3-2-4-6-13/h5,8,10H,2-4,6-7,9,11H2,1H3,(H,17,18).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 307.41 g/mol, XLogP of 3.22, 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] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 3336867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).