[2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate

C19H25NO3S — CID 4881521

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25NO3S/c21-17(10-23-18(22)6-13-1-2-24-11-13)20-12-19-7-14-3-15(8-19)5-16(4-14)9-19/h1-2,11,14-16H,3-10,12H2,(H,20,21)
InChIKeyHNVRMUGZXVKTJS-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.17
Rot. Bonds6

About [2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate

[2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 4881521) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID4881521
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25NO3S/c21-17(10-23-18(22)6-13-1-2-24-11-13)20-12-19-7-14-3-15(8-19)5-16(4-14)9-19/h1-2,11,14-16H,3-10,12H2,(H,20,21)
InChIKeyHNVRMUGZXVKTJS-UHFFFAOYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3359928
N-(1-adamantylmethyl)-2-thiophen-3-ylacetamide
CID 4805600
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2338005
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2591030
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2591033
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2591035
2-(Cyclohexylamino)-2-oxoethyl thiophen-3-ylacetate
CID 2591089
[2-[1-(1-Adamantyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3290970
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate
CID 3901172
[2-(1-Adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4019554

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 4881521) is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate is O=C(COC(=O)Cc1ccsc1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is HNVRMUGZXVKTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c21-17(10-23-18(22)6-13-1-2-24-11-13)20-12-19-7-14-3-15(8-19)5-16(4-14)9-19/h1-2,11,14-16H,3-10,12H2,(H,20,21).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 347.48 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 4881521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).