methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate

C36H51FN4O7SSi — CID 59511919

IUPACmethyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)cc(OCCO[Si](C(C)C)(C(C)C)C(C)C)c1F
InChIInChI=1S/C36H51FN4O7SSi/c1-22(2)50(23(3)4,24(5)6)47-16-15-46-30-19-28(44-10)18-29(31(30)37)32(33(49-12)41-35(43)45-11)40-27-14-13-25(20-38)26(17-27)21-39-34(42)48-36(7,8)9/h13-14,17-19,22-24H,15-16,21H2,1-12H3,(H,39,42)/b40-32-,41-33-
InChIKeyNPXSDILFEPPLDT-WLYXERESSA-N
MW730.98 g/mol
LogP8.95
Rot. Bonds14

About methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate

methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate (PubChem CID 59511919) has the molecular formula C36H51FN4O7SSi and a molecular weight of 730.98 g/mol. Its IUPAC name is methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate
PubChem CID59511919
Molecular FormulaC36H51FN4O7SSi
Molecular Weight730.98 g/mol
Exact Mass730.32
IUPAC Namemethyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)cc(OCCO[Si](C(C)C)(C(C)C)C(C)C)c1F
InChIInChI=1S/C36H51FN4O7SSi/c1-22(2)50(23(3)4,24(5)6)47-16-15-46-30-19-28(44-10)18-29(31(30)37)32(33(49-12)41-35(43)45-11)40-27-14-13-25(20-38)26(17-27)21-39-34(42)48-36(7,8)9/h13-14,17-19,22-24H,15-16,21H2,1-12H3,(H,39,42)/b40-32-,41-33-
InChIKeyNPXSDILFEPPLDT-WLYXERESSA-N
XLogP8.95
TPSA140.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.98
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate with MolForge

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Related Compounds

methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59511833
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate
CID 59511885
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59511903
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate
CID 59511908
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate
CID 59511922
methyl (1Z)-2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate
CID 59516958
methyl (1Z)-2-[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-fluoro-5-methoxyphenyl]-2-(4-cyanophenyl)imino-N-methoxycarbonylethanimidothioate
CID 59517272
methyl 2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 72311192
{2-[3-(t-Butoxycarbonylaminomethyl)-4-cyanophenylimino]-2-[5-ethyl-2-fluoro-3-(2-triisopropylsilanyloxyethoxy)phenyl]-1-methylsulfanylethylidene}carbamic Acid Methyl Ester
CID 72311196
methyl 2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(2-fluoro-4,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 72311199
{2-[3-(t-Butoxycarbonylaminomethyl)-4-cyanophenylimino]-2-(5-ethyl-2-fluoro-3-triisopropylsilanyloxyphenyl)-1-methylsulfanylethylidene}carbamic acid methyl ester
CID 72311201
methyl 2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate
CID 72311202

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate (CID 59511919) is methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)cc(OCCO[Si](C(C)C)(C(C)C)C(C)C)c1F.
What is the InChIKey of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate?
The InChIKey is NPXSDILFEPPLDT-WLYXERESSA-N. The full InChI is InChI=1S/C36H51FN4O7SSi/c1-22(2)50(23(3)4,24(5)6)47-16-15-46-30-19-28(44-10)18-29(31(30)37)32(33(49-12)41-35(43)45-11)40-27-14-13-25(20-38)26(17-27)21-39-34(42)48-36(7,8)9/h13-14,17-19,22-24H,15-16,21H2,1-12H3,(H,39,42)/b40-32-,41-33-.
What are the key properties of methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate?
methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate has a molecular weight of 730.98 g/mol, XLogP of 8.95, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-[2-fluoro-5-methoxy-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59511919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).