[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate

C14H12BrNO3S — CID 2428898

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)NCc1cccs1
InChIInChI=1S/C14H12BrNO3S/c15-12-6-2-1-5-11(12)14(18)19-9-13(17)16-8-10-4-3-7-20-10/h1-7H,8-9H2,(H,16,17)
InChIKeyVHBSNLNBIJRQFH-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.98
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate (PubChem CID 2428898) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate
PubChem CID2428898
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate
SMILESO=C(COC(=O)c1ccccc1Br)NCc1cccs1
InChIInChI=1S/C14H12BrNO3S/c15-12-6-2-1-5-11(12)14(18)19-9-13(17)16-8-10-4-3-7-20-10/h1-7H,8-9H2,(H,16,17)
InChIKeyVHBSNLNBIJRQFH-UHFFFAOYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.98
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] 2-bromobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate (CID 2428898) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate is O=C(COC(=O)c1ccccc1Br)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate?
The InChIKey is VHBSNLNBIJRQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c15-12-6-2-1-5-11(12)14(18)19-9-13(17)16-8-10-4-3-7-20-10/h1-7H,8-9H2,(H,16,17).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromobenzoate has a molecular weight of 354.23 g/mol, XLogP of 2.98, 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] 2-bromobenzoate is sourced from PubChem (CID 2428898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).