(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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine

C96H98Br3F8N15O7S4Si2 — CID 160913914

About (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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine

(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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine (PubChem CID 160913914) has the molecular formula C96H98Br3F8N15O7S4Si2 and a molecular weight of 2150.07 g/mol. Its IUPAC name is (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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine.

Molecular Properties

• Compound Name: (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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine
• PubChem CID: 160913914
• Molecular Formula: C96H98Br3F8N15O7S4Si2
• Molecular Weight: 2150.07 g/mol
• Exact Mass: 2145.36
• IUPAC Name: (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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine
• SMILES: CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(/C=C/C#N)S1.CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(C=O)S1.N#C/C=C/[C@]12C[C@H]1[C@@](CF)(c1cc(Br)ccc1F)N=C(N)S2.[C-]#[N+]c1ccc(C#C)nc1.[C-]#[N+]c1ccc(C#Cc2ccc(F)c([C@@]3(CF)N=C(N)S[C@@]4(/C=C/C#N)C[C@H]43)c2)nc1
• InChI: InChI=1S/C26H34BrF2N3O3SSi.C24H33BrF2N2O4SSi.C23H15F2N5S.C15H12BrF2N3S.C8H4N2/c1-24(2,3)35-23(33)32(17-34-12-13-37(4,5)6)22-31-26(16-28,19-14-18(27)8-9-20(19)29)21-15-25(21,36-22)10-7-11-30;1-22(2,3)33-21(31)29(15-32-9-10-35(4,5)6)20-28-24(13-26,19-12-23(19,14-30)34-20)17-11-16(25)7-8-18(17)27;1-28-17-7-6-16(29-13-17)5-3-15-4-8-19(25)18(11-15)23(14-24)20-12-22(20,9-2-10-26)31-21(27)30-23;16-9-2-3-11(18)10(6-9)15(8-17)12-7-14(12,4-1-5-19)22-13(20)21-15;1-3-7-4-5-8(9-2)6-10-7/h7-10,14,21H,12-13,15-17H2,1-6H3;7-8,11,14,19H,9-10,12-13,15H2,1-6H3;2,4,6-9,11,13,20H,12,14H2,(H2,27,30);1-4,6,12H,7-8H2,(H2,20,21);1,4-6H/b10-7+;;9-2+;4-1+;/t21-,25+,26-;19-,23-,24-;20-,22+,23-;12-,14+,15-;/m1111./s1
• InChIKey: SRDNJOOZTVMUTH-WUBJMBIXSA-N
• XLogP: 23.11
• TPSA: 301.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2150.07
LogP ≤ 5	23.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine?

The IUPAC name of (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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine (CID 160913914) is (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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine.

What is the SMILES notation for (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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine?

The canonical SMILES for (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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine is CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(/C=C/C#N)S1.CC(C)(C)OC(=O)N(COCC[Si](C)(C)C)C1=N[C@](CF)(c2cc(Br)ccc2F)[C@@H]2C[C@]2(C=O)S1.N#C/C=C/[C@]12C[C@H]1[C@@](CF)(c1cc(Br)ccc1F)N=C(N)S2.[C-]#[N+]c1ccc(C#C)nc1.[C-]#[N+]c1ccc(C#Cc2ccc(F)c([C@@]3(CF)N=C(N)S[C@@]4(/C=C/C#N)C[C@H]43)c2)nc1.

What is the InChIKey of (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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine?

The InChIKey is SRDNJOOZTVMUTH-WUBJMBIXSA-N. The full InChI is InChI=1S/C26H34BrF2N3O3SSi.C24H33BrF2N2O4SSi.C23H15F2N5S.C15H12BrF2N3S.C8H4N2/c1-24(2,3)35-23(33)32(17-34-12-13-37(4,5)6)22-31-26(16-28,19-14-18(27)8-9-20(19)29)21-15-25(21,36-22)10-7-11-30;1-22(2,3)33-21(31)29(15-32-9-10-35(4,5)6)20-28-24(13-26,19-12-23(19,14-30)34-20)17-11-16(25)7-8-18(17)27;1-28-17-7-6-16(29-13-17)5-3-15-4-8-19(25)18(11-15)23(14-24)20-12-22(20,9-2-10-26)31-21(27)30-23;16-9-2-3-11(18)10(6-9)15(8-17)12-7-14(12,4-1-5-19)22-13(20)21-15;1-3-7-4-5-8(9-2)6-10-7/h7-10,14,21H,12-13,15-17H2,1-6H3;7-8,11,14,19H,9-10,12-13,15H2,1-6H3;2,4,6-9,11,13,20H,12,14H2,(H2,27,30);1-4,6,12H,7-8H2,(H2,20,21);1,4-6H/b10-7+;;9-2+;4-1+;/t21-,25+,26-;19-,23-,24-;20-,22+,23-;12-,14+,15-;/m1111./s1.

What are the key properties of (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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine?

(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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine has a molecular weight of 2150.07 g/mol, XLogP of 23.11, 22 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (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-enenitrile;(E)-3-[(1R,5S,6S)-3-amino-5-[2-fluoro-5-[2-(5-isocyano-2-pyridinyl)ethynyl]phenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enenitrile;tert-butyl N-[(1R,5S,6S)-5-(5-bromo-2-fluorophenyl)-1-[(E)-2-cyanoethenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;tert-butyl N-[(1S,5S,6S)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1-formyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate;2-ethynyl-5-isocyanopyridine is sourced from PubChem (CID 160913914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).