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

C37H53FN4O6SSi — CID 59511885

IUPACmethyl (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
SMILESCCc1cc(OCCO[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(=N/c2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)/C(=N/C(=O)OC)SC)c1
InChIInChI=1S/C37H53FN4O6SSi/c1-13-26-18-30(32(38)31(19-26)46-16-17-47-50(23(2)3,24(4)5)25(6)7)33(34(49-12)42-36(44)45-11)41-29-15-14-27(21-39)28(20-29)22-40-35(43)48-37(8,9)10/h14-15,18-20,23-25H,13,16-17,22H2,1-12H3,(H,40,43)/b41-33-,42-34-
InChIKeyNNRAVEKWJRMRBO-IXFOVKCUSA-N
MW729.00 g/mol
LogP9.50
Rot. Bonds14

About 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

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 (PubChem CID 59511885) has the molecular formula C37H53FN4O6SSi and a molecular weight of 729.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID59511885
Molecular FormulaC37H53FN4O6SSi
Molecular Weight729.00 g/mol
Exact Mass728.34
IUPAC Namemethyl (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
SMILESCCc1cc(OCCO[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(=N/c2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)/C(=N/C(=O)OC)SC)c1
InChIInChI=1S/C37H53FN4O6SSi/c1-13-26-18-30(32(38)31(19-26)46-16-17-47-50(23(2)3,24(4)5)25(6)7)33(34(49-12)42-36(44)45-11)41-29-15-14-27(21-39)28(20-29)22-40-35(43)48-37(8,9)10/h14-15,18-20,23-25H,13,16-17,22H2,1-12H3,(H,40,43)/b41-33-,42-34-
InChIKeyNNRAVEKWJRMRBO-IXFOVKCUSA-N
XLogP9.50
TPSA131.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.00
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[5-ethyl-2-fluoro-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 3-[3-[[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-[5-ethyl-2-fluoro-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]thiophene-2-carboxylate
CID 135872763
methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate
CID 143779833
tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate
CID 169364178
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
4-bromo-2-fluorobenzonitrile;tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]carbamate
CID 159358876
tert-butyl N-(5-cyano-6-ethyl-2-pyridinyl)carbamate
CID 18926411
5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 159150361
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate
CID 166513843
tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate
CID 22981236
2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide
CID 10549988

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(OCCO[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(=N/c2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)/C(=N/C(=O)OC)SC)c1.
What is the InChIKey of 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?
The InChIKey is NNRAVEKWJRMRBO-IXFOVKCUSA-N. The full InChI is InChI=1S/C37H53FN4O6SSi/c1-13-26-18-30(32(38)31(19-26)46-16-17-47-50(23(2)3,24(4)5)25(6)7)33(34(49-12)42-36(44)45-11)41-29-15-14-27(21-39)28(20-29)22-40-35(43)48-37(8,9)10/h14-15,18-20,23-25H,13,16-17,22H2,1-12H3,(H,40,43)/b41-33-,42-34-.
What are the key properties of 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?
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 has a molecular weight of 729.00 g/mol, XLogP of 9.50, 14 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-[5-ethyl-2-fluoro-3-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 59511885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).