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

C18H23NO3S — CID 4019554

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23NO3S/c20-16(10-22-17(21)6-12-1-2-23-11-12)19-18-7-13-3-14(8-18)5-15(4-13)9-18/h1-2,11,13-15H,3-10H2,(H,19,20)
InChIKeyLQPDNIYPGGPKKF-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.92
Rot. Bonds5

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

[2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 4019554) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID4019554
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23NO3S/c20-16(10-22-17(21)6-12-1-2-23-11-12)19-18-7-13-3-14(8-18)5-15(4-13)9-18/h1-2,11,13-15H,3-10H2,(H,19,20)
InChIKeyLQPDNIYPGGPKKF-UHFFFAOYSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.92
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-Adamantylmethylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4881521
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 3359928
[2-(1-Adamantylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3597859
[2-(1-adamantylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 17390816
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2338005
[2-(1-Adamantylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3975987
[2-(1-Adamantylcarbamoylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4884459
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 6596863
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7040675
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7392378
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 7392380

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 4019554) is [2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate is O=C(COC(=O)Cc1ccsc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is LQPDNIYPGGPKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c20-16(10-22-17(21)6-12-1-2-23-11-12)19-18-7-13-3-14(8-18)5-15(4-13)9-18/h1-2,11,13-15H,3-10H2,(H,19,20).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 333.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 4019554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).