ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

C15H17F2N3O2S — CID 118871865

IUPACethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCCOC(=O)C12CC1C(C)(c1cc(N)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C15H17F2N3O2S/c1-3-22-12(21)15-6-10(15)14(2,20-13(19)23-15)8-4-7(18)5-9(16)11(8)17/h4-5,10H,3,6,18H2,1-2H3,(H2,19,20)
InChIKeyYVKGXQWZXMCLKN-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.15
Rot. Bonds3

About ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 118871865) has the molecular formula C15H17F2N3O2S and a molecular weight of 341.38 g/mol. Its IUPAC name is ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
PubChem CID118871865
Molecular FormulaC15H17F2N3O2S
Molecular Weight341.38 g/mol
Exact Mass341.10
IUPAC Nameethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCCOC(=O)C12CC1C(C)(c1cc(N)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C15H17F2N3O2S/c1-3-22-12(21)15-6-10(15)14(2,20-13(19)23-15)8-4-7(18)5-9(16)11(8)17/h4-5,10H,3,6,18H2,1-2H3,(H2,19,20)
InChIKeyYVKGXQWZXMCLKN-UHFFFAOYSA-N
XLogP2.15
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S,6S)-5-(5-Amino-2,3-difluorophenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866024
1-((1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl)ethanone
CID 118865814
1-[(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone
CID 118865815
(1S,5S,6S)-5-(5-amino-2-fluoro-3-methylphenyl)-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118865829
(1S,5S,6S)-5-(5-amino-2,3-difluorophenyl)-1-(ethoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118865914
(1S,5S,6S)-methyl 3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118866083
Methyl 3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118866084
(1S,5S,6S)-5-(5-Amino-2-fluorophenyl)-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866123
3-Amino-5-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 118866153
(1S,5S,6S)-5-(5-Amino-2-fluorophenyl)-5-(fluoromethyl)-1-(isopropoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866294
(1S,5S,6S)-methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118866362
Methyl 3-amino-5-(2,3-difluoro-5-nitrophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118866363

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The IUPAC name of ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 118871865) is ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is CCOC(=O)C12CC1C(C)(c1cc(N)cc(F)c1F)N=C(N)S2.
What is the InChIKey of ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The InChIKey is YVKGXQWZXMCLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2S/c1-3-22-12(21)15-6-10(15)14(2,20-13(19)23-15)8-4-7(18)5-9(16)11(8)17/h4-5,10H,3,6,18H2,1-2H3,(H2,19,20).
What are the key properties of ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate has a molecular weight of 341.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is sourced from PubChem (CID 118871865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).