[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate

C12H15NO4S — CID 3000115

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)NCC1CCCO1
InChIInChI=1S/C12H15NO4S/c14-11(13-7-9-3-1-5-16-9)8-17-12(15)10-4-2-6-18-10/h2,4,6,9H,1,3,5,7-8H2,(H,13,14)
InChIKeyOUNUIZSNLSUMQS-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.20
Rot. Bonds5

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate (PubChem CID 3000115) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate
PubChem CID3000115
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)NCC1CCCO1
InChIInChI=1S/C12H15NO4S/c14-11(13-7-9-3-1-5-16-9)8-17-12(15)10-4-2-6-18-10/h2,4,6,9H,1,3,5,7-8H2,(H,13,14)
InChIKeyOUNUIZSNLSUMQS-UHFFFAOYSA-N
XLogP1.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate (CID 3000115) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate?
The InChIKey is OUNUIZSNLSUMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-11(13-7-9-3-1-5-16-9)8-17-12(15)10-4-2-6-18-10/h2,4,6,9H,1,3,5,7-8H2,(H,13,14).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] thiophene-2-carboxylate is sourced from PubChem (CID 3000115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).