[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C17H14BrNO4S — CID 2648710

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCc2cccs2)oc2ccc(Br)cc12
InChIInChI=1S/C17H14BrNO4S/c1-10-13-7-11(18)4-5-14(13)23-16(10)17(21)22-9-15(20)19-8-12-3-2-6-24-12/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyIUVKHPPVQBIUKL-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.04
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2648710) has the molecular formula C17H14BrNO4S and a molecular weight of 408.27 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID2648710
Molecular FormulaC17H14BrNO4S
Molecular Weight408.27 g/mol
Exact Mass406.98
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCc2cccs2)oc2ccc(Br)cc12
InChIInChI=1S/C17H14BrNO4S/c1-10-13-7-11(18)4-5-14(13)23-16(10)17(21)22-9-15(20)19-8-12-3-2-6-24-12/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyIUVKHPPVQBIUKL-UHFFFAOYSA-N
XLogP4.04
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 2648710) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)NCc2cccs2)oc2ccc(Br)cc12.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IUVKHPPVQBIUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4S/c1-10-13-7-11(18)4-5-14(13)23-16(10)17(21)22-9-15(20)19-8-12-3-2-6-24-12/h2-7H,8-9H2,1H3,(H,19,20).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 408.27 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2648710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).