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

C18H17NO4S — CID 8952610

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCCc2cccs2)oc2ccccc12
InChIInChI=1S/C18H17NO4S/c1-12-14-6-2-3-7-15(14)23-17(12)18(21)22-11-16(20)19-9-8-13-5-4-10-24-13/h2-7,10H,8-9,11H2,1H3,(H,19,20)
InChIKeyISNDMIHDAVLOFC-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.32
Rot. Bonds6

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

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8952610) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID8952610
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)NCCc2cccs2)oc2ccccc12
InChIInChI=1S/C18H17NO4S/c1-12-14-6-2-3-7-15(14)23-17(12)18(21)22-11-16(20)19-9-8-13-5-4-10-24-13/h2-7,10H,8-9,11H2,1H3,(H,19,20)
InChIKeyISNDMIHDAVLOFC-UHFFFAOYSA-N
XLogP3.32
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 55384609
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] naphthalene-1-carboxylate
CID 8936148
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2637047
[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 18074975
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653287
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239225
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
2-(2,6-dimethylphenoxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 27770102

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 8952610) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)NCCc2cccs2)oc2ccccc12.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is ISNDMIHDAVLOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12-14-6-2-3-7-15(14)23-17(12)18(21)22-11-16(20)19-9-8-13-5-4-10-24-13/h2-7,10H,8-9,11H2,1H3,(H,19,20).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8952610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).