[2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate

C17H21NO3S — CID 3597859

IUPAC[2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21NO3S/c19-15(10-21-16(20)14-2-1-3-22-14)18-17-7-11-4-12(8-17)6-13(5-11)9-17/h1-3,11-13H,4-10H2,(H,18,19)
InChIKeyKYNXZWZCWMKJGS-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.99
Rot. Bonds4

About [2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate

[2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 3597859) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID3597859
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21NO3S/c19-15(10-21-16(20)14-2-1-3-22-14)18-17-7-11-4-12(8-17)6-13(5-11)9-17/h1-3,11-13H,4-10H2,(H,18,19)
InChIKeyKYNXZWZCWMKJGS-UHFFFAOYSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate (CID 3597859) is [2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is KYNXZWZCWMKJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-15(10-21-16(20)14-2-1-3-22-14)18-17-7-11-4-12(8-17)6-13(5-11)9-17/h1-3,11-13H,4-10H2,(H,18,19).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate?
[2-(1-adamantylamino)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 2.99, 4 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] thiophene-2-carboxylate is sourced from PubChem (CID 3597859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).