ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate

C18H18FNO3S — CID 735299

IUPACethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1cccc(CSCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO3S/c1-2-23-18(22)14-5-3-4-13(10-14)11-24-12-17(21)20-16-8-6-15(19)7-9-16/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyUKGPBGUNDHDOTL-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.87
Rot. Bonds7

About ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate

ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate (PubChem CID 735299) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate
PubChem CID735299
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Nameethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1cccc(CSCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FNO3S/c1-2-23-18(22)14-5-3-4-13(10-14)11-24-12-17(21)20-16-8-6-15(19)7-9-16/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyUKGPBGUNDHDOTL-UHFFFAOYSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 7729626
ethyl 3-[[2-(naphthalen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 17296525
propan-2-yl 3-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 1179798
N-(4-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 733609
ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 39945920
3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860643
ethyl 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78659294
methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 40679915
2-[(3-bromophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7699280
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 875851
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7759306
2-[(3-methylphenyl)methylsulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 7914800

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
The IUPAC name of ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate (CID 735299) is ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate is CCOC(=O)c1cccc(CSCC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
The InChIKey is UKGPBGUNDHDOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-2-23-18(22)14-5-3-4-13(10-14)11-24-12-17(21)20-16-8-6-15(19)7-9-16/h3-10H,2,11-12H2,1H3,(H,20,21).
What are the key properties of ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate?
ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate has a molecular weight of 347.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 735299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).