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

C21H24N2O4S — CID 8905653

IUPACethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN(CC)CC(=O)NCc1cccs1
InChIInChI=1S/C21H24N2O4S/c1-3-23(14-19(24)22-12-15-8-7-11-28-15)13-17-16-9-5-6-10-18(16)27-20(17)21(25)26-4-2/h5-11H,3-4,12-14H2,1-2H3,(H,22,24)
InChIKeyKKQPGUSSMXKGPH-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.81
Rot. Bonds9

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

ethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate (PubChem CID 8905653) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate
PubChem CID8905653
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CN(CC)CC(=O)NCc1cccs1
InChIInChI=1S/C21H24N2O4S/c1-3-23(14-19(24)22-12-15-8-7-11-28-15)13-17-16-9-5-6-10-18(16)27-20(17)21(25)26-4-2/h5-11H,3-4,12-14H2,1-2H3,(H,22,24)
InChIKeyKKQPGUSSMXKGPH-UHFFFAOYSA-N
XLogP3.81
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate (CID 8905653) is ethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CN(CC)CC(=O)NCc1cccs1.
What is the InChIKey of ethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate?
The InChIKey is KKQPGUSSMXKGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-23(14-19(24)22-12-15-8-7-11-28-15)13-17-16-9-5-6-10-18(16)27-20(17)21(25)26-4-2/h5-11H,3-4,12-14H2,1-2H3,(H,22,24).
What are the key properties of ethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8905653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).