[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate

C16H23NO3S — CID 2338005

IUPAC[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)Cc1ccsc1
InChIInChI=1S/C16H23NO3S/c1-11-4-3-5-14(12(11)2)17-15(18)9-20-16(19)8-13-6-7-21-10-13/h6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,17,18)/t11-,12-,14+/m0/s1
InChIKeyVMYKNXXLAZMSSN-SGMGOOAPSA-N
MW309.43 g/mol
LogP2.77
Rot. Bonds5

About [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2338005) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2338005
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)Cc1ccsc1
InChIInChI=1S/C16H23NO3S/c1-11-4-3-5-14(12(11)2)17-15(18)9-20-16(19)8-13-6-7-21-10-13/h6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,17,18)/t11-,12-,14+/m0/s1
InChIKeyVMYKNXXLAZMSSN-SGMGOOAPSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate with MolForge

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Related Compounds

[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4282910
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 4043857
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2338047
[2-[1-(2-Bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4373915
[2-(1-Adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4881521
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4650308
[2-(Cycloheptylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2999349
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3359928
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-thiophen-3-ylacetate
CID 3704975
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 3427034
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7765411
[2-[2-(2-Fluorophenyl)ethylamino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 9080583

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2338005) is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate is C[C@H]1[C@@H](C)CCC[C@H]1NC(=O)COC(=O)Cc1ccsc1.
What is the InChIKey of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is VMYKNXXLAZMSSN-SGMGOOAPSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11-4-3-5-14(12(11)2)17-15(18)9-20-16(19)8-13-6-7-21-10-13/h6-7,10-12,14H,3-5,8-9H2,1-2H3,(H,17,18)/t11-,12-,14+/m0/s1.
What are the key properties of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 309.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2338005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).