[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate

C18H23NO3S — CID 3901172

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1cccs1
InChIInChI=1S/C18H23NO3S/c20-16(19-10-15-2-1-3-23-15)11-22-17(21)18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,12-14H,4-11H2,(H,19,20)
InChIKeyXVQVLXQQVBIMFW-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.12
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate (PubChem CID 3901172) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate
PubChem CID3901172
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1cccs1
InChIInChI=1S/C18H23NO3S/c20-16(19-10-15-2-1-3-23-15)11-22-17(21)18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,12-14H,4-11H2,(H,19,20)
InChIKeyXVQVLXQQVBIMFW-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate (CID 3901172) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate?
The InChIKey is XVQVLXQQVBIMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c20-16(19-10-15-2-1-3-23-15)11-22-17(21)18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,12-14H,4-11H2,(H,19,20).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] adamantane-1-carboxylate is sourced from PubChem (CID 3901172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).