[(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate

C31H41BrF2N2O6S2Si — CID 140701870

IUPAC[(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CC2[C@@](CF)(c2cc(Br)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S3)cc1
InChIInChI=1S/C31H41BrF2N2O6S2Si/c1-21-8-11-23(12-9-21)44(38,39)41-19-30-17-26(30)31(18-33,24-16-22(32)10-13-25(24)34)35-27(43-30)36(28(37)42-29(2,3)4)20-40-14-15-45(5,6)7/h8-13,16,26H,14-15,17-20H2,1-7H3/t26?,30?,31-/m1/s1
InChIKeyZUFQODMKTGPSLC-SPSUTQKVSA-N
MW747.80 g/mol
LogP7.88
Rot. Bonds11

About [(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate

[(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 140701870) has the molecular formula C31H41BrF2N2O6S2Si and a molecular weight of 747.80 g/mol. Its IUPAC name is [(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID140701870
Molecular FormulaC31H41BrF2N2O6S2Si
Molecular Weight747.80 g/mol
Exact Mass746.13
IUPAC Name[(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CC2[C@@](CF)(c2cc(Br)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S3)cc1
InChIInChI=1S/C31H41BrF2N2O6S2Si/c1-21-8-11-23(12-9-21)44(38,39)41-19-30-17-26(30)31(18-33,24-16-22(32)10-13-25(24)34)35-27(43-30)36(28(37)42-29(2,3)4)20-40-14-15-45(5,6)7/h8-13,16,26H,14-15,17-20H2,1-7H3/t26?,30?,31-/m1/s1
InChIKeyZUFQODMKTGPSLC-SPSUTQKVSA-N
XLogP7.88
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.80
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate (CID 140701870) is [(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC23CC2[C@@](CF)(c2cc(Br)ccc2F)N=C(N(COCC[Si](C)(C)C)C(=O)OC(C)(C)C)S3)cc1.
What is the InChIKey of [(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ZUFQODMKTGPSLC-SPSUTQKVSA-N. The full InChI is InChI=1S/C31H41BrF2N2O6S2Si/c1-21-8-11-23(12-9-21)44(38,39)41-19-30-17-26(30)31(18-33,24-16-22(32)10-13-25(24)34)35-27(43-30)36(28(37)42-29(2,3)4)20-40-14-15-45(5,6)7/h8-13,16,26H,14-15,17-20H2,1-7H3/t26?,30?,31-/m1/s1.
What are the key properties of [(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate?
[(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 747.80 g/mol, XLogP of 7.88, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethoxymethyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 140701870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).