[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C16H21NO3S — CID 2346641

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1cccs1)C1CCCCC1
InChIInChI=1S/C16H21NO3S/c1-17(13-6-3-2-4-7-13)15(18)12-20-16(19)10-9-14-8-5-11-21-14/h5,8-11,13H,2-4,6-7,12H2,1H3/b10-9+
InChIKeyNOIUWCHNYOSHAE-MDZDMXLPSA-N
MW307.41 g/mol
LogP3.10
Rot. Bonds5

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2346641) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2346641
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCN(C(=O)COC(=O)/C=C/c1cccs1)C1CCCCC1
InChIInChI=1S/C16H21NO3S/c1-17(13-6-3-2-4-7-13)15(18)12-20-16(19)10-9-14-8-5-11-21-14/h5,8-11,13H,2-4,6-7,12H2,1H3/b10-9+
InChIKeyNOIUWCHNYOSHAE-MDZDMXLPSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2386862
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653731
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2397565
[2-(ethylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2119250
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 3338624
[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 3901281
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 24819669
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2355410
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 5847709
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 6006873
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 55400373
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 55403084

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2346641) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is CN(C(=O)COC(=O)/C=C/c1cccs1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is NOIUWCHNYOSHAE-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-17(13-6-3-2-4-7-13)15(18)12-20-16(19)10-9-14-8-5-11-21-14/h5,8-11,13H,2-4,6-7,12H2,1H3/b10-9+.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 307.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2346641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).