[2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C21H28N2O4S — CID 3941518

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N2O4S/c1-11-12(2)28-19(22-13(3)24)18(11)20(26)27-10-17(25)23-21-7-14-4-15(8-21)6-16(5-14)9-21/h14-16H,4-10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyHMKRIMKMWUTTAR-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.57
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3941518) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID3941518
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N2O4S/c1-11-12(2)28-19(22-13(3)24)18(11)20(26)27-10-17(25)23-21-7-14-4-15(8-21)6-16(5-14)9-21/h14-16H,4-10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyHMKRIMKMWUTTAR-UHFFFAOYSA-N
XLogP3.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 5032959
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 40955255
[2-(4-ethylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483579
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2700889
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483554
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483536
[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535361
[2-(2-chloroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2339854
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18078193
[2-(2-acetylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483358
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278585

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 3941518) is [2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is HMKRIMKMWUTTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-11-12(2)28-19(22-13(3)24)18(11)20(26)27-10-17(25)23-21-7-14-4-15(8-21)6-16(5-14)9-21/h14-16H,4-10H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3941518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).