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

C20H27NO3S — CID 3290970

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO3S/c1-12-3-4-25-18(12)19(23)24-11-17(22)21-13(2)20-8-14-5-15(9-20)7-16(6-14)10-20/h3-4,13-16H,5-11H2,1-2H3,(H,21,22)
InChIKeyHSXWIUYAOSDVMI-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.93
Rot. Bonds5

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

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 3290970) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID3290970
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO3S/c1-12-3-4-25-18(12)19(23)24-11-17(22)21-13(2)20-8-14-5-15(9-20)7-16(6-14)10-20/h3-4,13-16H,5-11H2,1-2H3,(H,21,22)
InChIKeyHSXWIUYAOSDVMI-UHFFFAOYSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.93
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-(Cyclopentylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2432541
[(2-Phenylethyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2436450
[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-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 2379586
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3336867
[2-(1-Adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4881521
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 25163469
1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl 3-methylthiophene-2-carboxylate
CID 25163505
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2346224
Thiophene-2-carboxylic acid 1-phenethylcarbamoyl-ethyl ester
CID 3220260

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 3290970) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is HSXWIUYAOSDVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-12-3-4-25-18(12)19(23)24-11-17(22)21-13(2)20-8-14-5-15(9-20)7-16(6-14)10-20/h3-4,13-16H,5-11H2,1-2H3,(H,21,22).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 361.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 3290970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).