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

C34H47FN4O6SSi — CID 59511922

IUPACmethyl (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
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)cc(O[Si](C(C)C)(C(C)C)C(C)C)c1F
InChIInChI=1S/C34H47FN4O6SSi/c1-20(2)47(21(3)4,22(5)6)45-28-17-26(42-10)16-27(29(28)35)30(31(46-12)39-33(41)43-11)38-25-14-13-23(18-36)24(15-25)19-37-32(40)44-34(7,8)9/h13-17,20-22H,19H2,1-12H3,(H,37,40)/b38-30-,39-31-
InChIKeyAQWIBFXXUOOXIK-ULVKJFAPSA-N
MW686.92 g/mol
LogP8.93
Rot. Bonds11

About 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

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 (PubChem CID 59511922) has the molecular formula C34H47FN4O6SSi and a molecular weight of 686.92 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-tri(propan-2-yl)silyloxyphenyl]-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-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate
PubChem CID59511922
Molecular FormulaC34H47FN4O6SSi
Molecular Weight686.92 g/mol
Exact Mass686.30
IUPAC Namemethyl (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
SMILESCOC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)cc(O[Si](C(C)C)(C(C)C)C(C)C)c1F
InChIInChI=1S/C34H47FN4O6SSi/c1-20(2)47(21(3)4,22(5)6)45-28-17-26(42-10)16-27(29(28)35)30(31(46-12)39-33(41)43-11)38-25-14-13-23(18-36)24(15-25)19-37-32(40)44-34(7,8)9/h13-17,20-22H,19H2,1-12H3,(H,37,40)/b38-30-,39-31-
InChIKeyAQWIBFXXUOOXIK-ULVKJFAPSA-N
XLogP8.93
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.92
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate with MolForge

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Related Compounds

tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate
CID 25232419
methyl (1Z)-2-[4-cyano-3-[(2-trimethylsilylethoxycarbonylamino)methyl]phenyl]imino-2-(2-fluoro-3,5-dimethoxyphenyl)-N-methoxycarbonylethanimidothioate
CID 59511833
tert-butyl N-[[5-[[2-amino-1-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
CID 59511837
2-trimethylsilylethyl N-[[2-cyano-5-[[cyano-(2-fluoro-3,5-dimethoxyphenyl)methyl]amino]phenyl]methyl]carbamate
CID 59511840
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-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate
CID 59511919
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

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-tri(propan-2-yl)silyloxyphenyl]-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-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate (CID 59511922) is 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.
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-tri(propan-2-yl)silyloxyphenyl]-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-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate is COC(=O)/N=C(SC)/C(=N\c1ccc(C#N)c(CNC(=O)OC(C)(C)C)c1)c1cc(OC)cc(O[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-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate?
The InChIKey is AQWIBFXXUOOXIK-ULVKJFAPSA-N. The full InChI is InChI=1S/C34H47FN4O6SSi/c1-20(2)47(21(3)4,22(5)6)45-28-17-26(42-10)16-27(29(28)35)30(31(46-12)39-33(41)43-11)38-25-14-13-23(18-36)24(15-25)19-37-32(40)44-34(7,8)9/h13-17,20-22H,19H2,1-12H3,(H,37,40)/b38-30-,39-31-.
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-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate?
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 has a molecular weight of 686.92 g/mol, XLogP of 8.93, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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-tri(propan-2-yl)silyloxyphenyl]-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59511922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).