(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

C14H17F2N3OS — CID 118866024

IUPAC(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
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C14H17F2N3OS/c1-13(8-3-7(17)4-9(15)11(8)16)10-5-14(10,6-20-2)21-12(18)19-13/h3-4,10H,5-6,17H2,1-2H3,(H2,18,19)/t10-,13+,14+/m0/s1
InChIKeyQKUCFMDSBNRPEF-ZLKJLUDKSA-N
MW313.37 g/mol
LogP2.23
Rot. Bonds3

About (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

(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 (PubChem CID 118866024) has the molecular formula C14H17F2N3OS and a molecular weight of 313.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118866024
Molecular FormulaC14H17F2N3OS
Molecular Weight313.37 g/mol
Exact Mass313.11
IUPAC Name(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
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(N)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C14H17F2N3OS/c1-13(8-3-7(17)4-9(15)11(8)16)10-5-14(10,6-20-2)21-12(18)19-13/h3-4,10H,5-6,17H2,1-2H3,(H2,18,19)/t10-,13+,14+/m0/s1
InChIKeyQKUCFMDSBNRPEF-ZLKJLUDKSA-N
XLogP2.23
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.23
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-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Related Compounds

(1S,5S,6S)-5-(5-Amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866399
US10889595, Example 7
CID 141510882
(4aR,7aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine
CID 53251361
(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-5-fluoro-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 68150925
(4aS,5R,7aS)-7a-(5-amino-2-fluoro-3-methylphenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
CID 68171521
(4aR)-7a-(5-amino-2-fluorophenyl)-4-methylidene-5,7-dihydro-4aH-furo[3,4-d][1,3]thiazin-2-amine
CID 68353977
(4aS,5S,7aS)-7a-(5-amino-2,3-difluorophenyl)-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine
CID 70559014
(4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-2-amine
CID 70569922
2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-6-yl]propan-2-ol
CID 89097517
(1R,5R,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401177
(1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401251
(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90412557

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[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-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is QKUCFMDSBNRPEF-ZLKJLUDKSA-N. The full InChI is InChI=1S/C14H17F2N3OS/c1-13(8-3-7(17)4-9(15)11(8)16)10-5-14(10,6-20-2)21-12(18)19-13/h3-4,10H,5-6,17H2,1-2H3,(H2,18,19)/t10-,13+,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 313.37 g/mol, XLogP of 2.23, 3 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-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118866024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).