(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

C15H19F2N3OS — CID 118865914

IUPAC(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
SMILESCCOC[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C15H19F2N3OS/c1-3-21-7-15-6-11(15)14(2,20-13(19)22-15)9-4-8(18)5-10(16)12(9)17/h4-5,11H,3,6-7,18H2,1-2H3,(H2,19,20)/t11-,14+,15+/m0/s1
InChIKeyDQMBPVRXZVJJLX-NILFDRSVSA-N
MW327.40 g/mol
LogP2.62
Rot. Bonds4

About (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

(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 (PubChem CID 118865914) has the molecular formula C15H19F2N3OS and a molecular weight of 327.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118865914
Molecular FormulaC15H19F2N3OS
Molecular Weight327.40 g/mol
Exact Mass327.12
IUPAC Name(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
SMILESCCOC[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C15H19F2N3OS/c1-3-21-7-15-6-11(15)14(2,20-13(19)22-15)9-4-8(18)5-10(16)12(9)17/h4-5,11H,3,6-7,18H2,1-2H3,(H2,19,20)/t11-,14+,15+/m0/s1
InChIKeyDQMBPVRXZVJJLX-NILFDRSVSA-N
XLogP2.62
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(F)c1F)N=C(N)S2.
What is the InChIKey of (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?
The InChIKey is DQMBPVRXZVJJLX-NILFDRSVSA-N. The full InChI is InChI=1S/C15H19F2N3OS/c1-3-21-7-15-6-11(15)14(2,20-13(19)22-15)9-4-8(18)5-10(16)12(9)17/h4-5,11H,3,6-7,18H2,1-2H3,(H2,19,20)/t11-,14+,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 327.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118865914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).