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

C24H18BrNO4S — CID 3458464

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)oc2ccc(Br)cc12
InChIInChI=1S/C24H18BrNO4S/c1-15-18-13-16(25)11-12-20(18)30-23(15)24(28)29-14-22(27)26-19-9-5-6-10-21(19)31-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,26,27)
InChIKeyZKOUQLWLNKJKBY-UHFFFAOYSA-N
MW496.38 g/mol
LogP6.45
Rot. Bonds6

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

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 3458464) has the molecular formula C24H18BrNO4S and a molecular weight of 496.38 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID3458464
Molecular FormulaC24H18BrNO4S
Molecular Weight496.38 g/mol
Exact Mass495.01
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)oc2ccc(Br)cc12
InChIInChI=1S/C24H18BrNO4S/c1-15-18-13-16(25)11-12-20(18)30-23(15)24(28)29-14-22(27)26-19-9-5-6-10-21(19)31-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,26,27)
InChIKeyZKOUQLWLNKJKBY-UHFFFAOYSA-N
XLogP6.45
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8640252
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
CID 7749615
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 4800746
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 40854630
[2-(2-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653255
3-methyl-N-(2-phenylsulfanylphenyl)-1-benzofuran-2-carboxamide
CID 108793551
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 2595674
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660611
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 40854682
[2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739001
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506341

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 3458464) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)oc2ccc(Br)cc12.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is ZKOUQLWLNKJKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO4S/c1-15-18-13-16(25)11-12-20(18)30-23(15)24(28)29-14-22(27)26-19-9-5-6-10-21(19)31-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,26,27).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 496.38 g/mol, XLogP of 6.45, 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-phenylsulfanylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3458464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).