methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

C14H13BrF2N2O2S — CID 118866027

IUPACmethyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)C12CC1[C@@](CF)(c1cc(Br)ccc1F)N=C(N)S2
InChIInChI=1S/C14H13BrF2N2O2S/c1-21-11(20)14-5-10(14)13(6-16,19-12(18)22-14)8-4-7(15)2-3-9(8)17/h2-4,10H,5-6H2,1H3,(H2,18,19)/t10?,13-,14?/m1/s1
InChIKeyGJRHSBRPIRZQPB-IWXRYERYSA-N
MW391.24 g/mol
LogP2.75
Rot. Bonds3

About methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 118866027) has the molecular formula C14H13BrF2N2O2S and a molecular weight of 391.24 g/mol. Its IUPAC name is methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
PubChem CID118866027
Molecular FormulaC14H13BrF2N2O2S
Molecular Weight391.24 g/mol
Exact Mass389.98
IUPAC Namemethyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)C12CC1[C@@](CF)(c1cc(Br)ccc1F)N=C(N)S2
InChIInChI=1S/C14H13BrF2N2O2S/c1-21-11(20)14-5-10(14)13(6-16,19-12(18)22-14)8-4-7(15)2-3-9(8)17/h2-4,10H,5-6H2,1H3,(H2,18,19)/t10?,13-,14?/m1/s1
InChIKeyGJRHSBRPIRZQPB-IWXRYERYSA-N
XLogP2.75
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S,5S,6S)-2-amino-4-(5-bromo-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazine-6-carboxylate
CID 118884919
(E)-3-[(1R,5S,6S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enoic acid
CID 135141709
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)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-N,N-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118866335
[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
CID 126486662
(E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid
CID 118866434
methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118885002
[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-(2,2,2-trifluoroethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid
CID 118866564
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
2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
CID 153328498
(1S,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-N-cyclopropyl-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118866641
N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 145015850

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The IUPAC name of methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 118866027) is methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.
What is the SMILES notation for methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The canonical SMILES for methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is COC(=O)C12CC1[C@@](CF)(c1cc(Br)ccc1F)N=C(N)S2.
What is the InChIKey of methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The InChIKey is GJRHSBRPIRZQPB-IWXRYERYSA-N. The full InChI is InChI=1S/C14H13BrF2N2O2S/c1-21-11(20)14-5-10(14)13(6-16,19-12(18)22-14)8-4-7(15)2-3-9(8)17/h2-4,10H,5-6H2,1H3,(H2,18,19)/t10?,13-,14?/m1/s1.
What are the key properties of methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate has a molecular weight of 391.24 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-3-amino-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is sourced from PubChem (CID 118866027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).