ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate

C12H15FN2O3S — CID 43628684

IUPACethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1cc(F)ccc1N
InChIInChI=1S/C12H15FN2O3S/c1-2-18-12(17)7-19-6-11(16)15-10-5-8(13)3-4-9(10)14/h3-5H,2,6-7,14H2,1H3,(H,15,16)
InChIKeyLAQWYIAYRRKGRC-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.64
Rot. Bonds6

About ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 43628684) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID43628684
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Nameethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)Nc1cc(F)ccc1N
InChIInChI=1S/C12H15FN2O3S/c1-2-18-12(17)7-19-6-11(16)15-10-5-8(13)3-4-9(10)14/h3-5H,2,6-7,14H2,1H3,(H,15,16)
InChIKeyLAQWYIAYRRKGRC-UHFFFAOYSA-N
XLogP1.64
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681
ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42982352
2-amino-N-(2-amino-5-fluorophenyl)acetamide
CID 110477650
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812479
ethyl 2-[2-(2-acetylanilino)-2-oxoethyl]sulfanylacetate
CID 8604583
ethyl 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylacetate
CID 4215614
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
2-amino-N-(2-amino-5-fluorophenyl)acetamide;2-methylpropane
CID 142142758
2-[(2-ethoxyphenyl)methylsulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 18084613
N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135956095
N-(2-amino-5-fluorophenyl)-2-(4-fluorophenoxy)acetamide
CID 43611984

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate (CID 43628684) is ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)Nc1cc(F)ccc1N.
What is the InChIKey of ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is LAQWYIAYRRKGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-2-18-12(17)7-19-6-11(16)15-10-5-8(13)3-4-9(10)14/h3-5H,2,6-7,14H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 286.33 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 43628684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).