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

C17H15NO4S — CID 2481141

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCc2cccs2)oc2ccccc12
InChIInChI=1S/C17H15NO4S/c1-11-13-6-2-3-7-14(13)22-16(11)17(20)21-10-15(19)18-9-12-5-4-8-23-12/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeyRYCVWQXADPACLO-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.28
Rot. Bonds5

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

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2481141) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID2481141
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCc2cccs2)oc2ccccc12
InChIInChI=1S/C17H15NO4S/c1-11-13-6-2-3-7-14(13)22-16(11)17(20)21-10-15(19)18-9-12-5-4-8-23-12/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeyRYCVWQXADPACLO-UHFFFAOYSA-N
XLogP3.28
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.28
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] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 2481141) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)NCc2cccs2)oc2ccccc12.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is RYCVWQXADPACLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-11-13-6-2-3-7-14(13)22-16(11)17(20)21-10-15(19)18-9-12-5-4-8-23-12/h2-8H,9-10H2,1H3,(H,18,19).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 3.28, 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] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2481141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).