[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate

C18H15NO4S — CID 7284197

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C18H15NO4S/c1-24-14-7-4-6-13(10-14)19-17(20)11-22-18(21)16-9-12-5-2-3-8-15(12)23-16/h2-10H,11H2,1H3,(H,19,20)
InChIKeyNPYFWFYXYLSNTF-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.95
Rot. Bonds5

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate (PubChem CID 7284197) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
PubChem CID7284197
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C18H15NO4S/c1-24-14-7-4-6-13(10-14)19-17(20)11-22-18(21)16-9-12-5-2-3-8-15(12)23-16/h2-10H,11H2,1H3,(H,19,20)
InChIKeyNPYFWFYXYLSNTF-UHFFFAOYSA-N
XLogP3.95
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16503047
[2-(4-carbamoylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194046
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 33279450
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-benzofuran-2-carboxylate
CID 7193975
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7489990
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193993
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-benzofuran-2-carboxylate
CID 16502963
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193712
[2-(4-nitroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194105
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
[2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 30031478

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate (CID 7284197) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate is CSc1cccc(NC(=O)COC(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate?
The InChIKey is NPYFWFYXYLSNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-24-14-7-4-6-13(10-14)19-17(20)11-22-18(21)16-9-12-5-2-3-8-15(12)23-16/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7284197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).