methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate

C19H18FNO5S — CID 7812614

IUPACmethyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CSCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C19H18FNO5S/c1-25-19(24)14-8-6-13(7-9-14)10-26-18(23)12-27-11-17(22)21-16-5-3-2-4-15(16)20/h2-9H,10-12H2,1H3,(H,21,22)
InChIKeyVEZQPLFORISQOJ-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.03
Rot. Bonds8

About methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate

methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate (PubChem CID 7812614) has the molecular formula C19H18FNO5S and a molecular weight of 391.42 g/mol. Its IUPAC name is methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate
PubChem CID7812614
Molecular FormulaC19H18FNO5S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Namemethyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CSCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C19H18FNO5S/c1-25-19(24)14-8-6-13(7-9-14)10-26-18(23)12-27-11-17(22)21-16-5-3-2-4-15(16)20/h2-9H,10-12H2,1H3,(H,21,22)
InChIKeyVEZQPLFORISQOJ-UHFFFAOYSA-N
XLogP3.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate with MolForge

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Related Compounds

benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812607
(4-chlorophenyl)methyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812602
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812600
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812479
methyl 3-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylbenzoate
CID 31542477
2-(2-amino-2-methylpropyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 66228322
(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7430388
[2-(2-fluoroanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543479
(4-chlorophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812349
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 875754
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
CID 7992365
2-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 9301491

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate (CID 7812614) is methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)CSCC(=O)Nc2ccccc2F)cc1.
What is the InChIKey of methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate?
The InChIKey is VEZQPLFORISQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5S/c1-25-19(24)14-8-6-13(7-9-14)10-26-18(23)12-27-11-17(22)21-16-5-3-2-4-15(16)20/h2-9H,10-12H2,1H3,(H,21,22).
What are the key properties of methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate?
methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate has a molecular weight of 391.42 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetyl]oxymethyl]benzoate is sourced from PubChem (CID 7812614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).