benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate

C17H16FNO3S — CID 7980389

IUPACbenzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate
SMILESO=C(CSc1ccc(F)cc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C17H16FNO3S/c18-14-6-8-15(9-7-14)23-12-16(20)19-10-17(21)22-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeyAUHFPEUKJNBEJU-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.78
Rot. Bonds7

About benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate

benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate (PubChem CID 7980389) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate
PubChem CID7980389
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Namebenzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate
SMILESO=C(CSc1ccc(F)cc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C17H16FNO3S/c18-14-6-8-15(9-7-14)23-12-16(20)19-10-17(21)22-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeyAUHFPEUKJNBEJU-UHFFFAOYSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate (CID 7980389) is benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate is O=C(CSc1ccc(F)cc1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate?
The InChIKey is AUHFPEUKJNBEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c18-14-6-8-15(9-7-14)23-12-16(20)19-10-17(21)22-11-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20).
What are the key properties of benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate?
benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate has a molecular weight of 333.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]acetate is sourced from PubChem (CID 7980389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).