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

C14H15F2N3OS — CID 118865814

IUPAC1-[(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
SMILESCC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C14H15F2N3OS/c1-6(20)14-5-10(14)13(2,19-12(18)21-14)8-3-7(17)4-9(15)11(8)16/h3-4,10H,5,17H2,1-2H3,(H2,18,19)/t10-,13+,14+/m0/s1
InChIKeyWTOAUDVVJNNXJV-ZLKJLUDKSA-N
MW311.36 g/mol
LogP2.17
Rot. Bonds2

About 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

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 (PubChem CID 118865814) has the molecular formula C14H15F2N3OS and a molecular weight of 311.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID118865814
Molecular FormulaC14H15F2N3OS
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name1-[(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
SMILESCC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C14H15F2N3OS/c1-6(20)14-5-10(14)13(2,19-12(18)21-14)8-3-7(17)4-9(15)11(8)16/h3-4,10H,5,17H2,1-2H3,(H2,18,19)/t10-,13+,14+/m0/s1
InChIKeyWTOAUDVVJNNXJV-ZLKJLUDKSA-N
XLogP2.17
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(F)c1F)N=C(N)S2.
What is the InChIKey of 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?
The InChIKey is WTOAUDVVJNNXJV-ZLKJLUDKSA-N. The full InChI is InChI=1S/C14H15F2N3OS/c1-6(20)14-5-10(14)13(2,19-12(18)21-14)8-3-7(17)4-9(15)11(8)16/h3-4,10H,5,17H2,1-2H3,(H2,18,19)/t10-,13+,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 311.36 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118865814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).