methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate

C12H15FN2O3S — CID 43617946

IUPACmethyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C12H15FN2O3S/c1-18-12(17)7-19-5-4-11(16)15-10-6-8(14)2-3-9(10)13/h2-3,6H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyOPNIOUCQUXDUGD-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.64
Rot. Bonds6

About methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate

methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate (PubChem CID 43617946) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate
PubChem CID43617946
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Namemethyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate
SMILESCOC(=O)CSCCC(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C12H15FN2O3S/c1-18-12(17)7-19-5-4-11(16)15-10-6-8(14)2-3-9(10)13/h2-3,6H,4-5,7,14H2,1H3,(H,15,16)
InChIKeyOPNIOUCQUXDUGD-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 43618014
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CID 107748890
N-(5-amino-2-fluorophenyl)-2-pentylsulfanylacetamide
CID 107748522
methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate
CID 43617765
ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate
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N-(5-amino-2-fluorophenyl)-3-cyclohexylsulfanylpropanamide
CID 60884491
N-(5-amino-2-fluorophenyl)-3-[ethyl(methyl)amino]propanamide
CID 43262986
N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 62255600
N-(5-amino-2-fluorophenyl)-3-(2-cyclopropylethoxy)propanamide
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N-(5-amino-2-fluorophenyl)-3-(3-methoxypropylsulfonyl)propanamide
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CID 106665084

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate (CID 43617946) is methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate is COC(=O)CSCCC(=O)Nc1cc(N)ccc1F.
What is the InChIKey of methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate?
The InChIKey is OPNIOUCQUXDUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-18-12(17)7-19-5-4-11(16)15-10-6-8(14)2-3-9(10)13/h2-3,6H,4-5,7,14H2,1H3,(H,15,16).
What are the key properties of methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate?
methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]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 methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate is sourced from PubChem (CID 43617946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).