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

C41H55FN6O7SSi — CID 135872763

IUPACmethyl 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
SMILESCCc1cc(OCCO[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)c2nn(-c3ccsc3C(=O)OC)c(=O)[nH]2)c1
InChIInChI=1S/C41H55FN6O7SSi/c1-12-27-19-31(34(42)33(20-27)53-16-17-54-57(24(2)3,25(4)5)26(6)7)35(37-46-39(50)48(47-37)32-15-18-56-36(32)38(49)52-11)45-30-14-13-28(22-43)29(21-30)23-44-40(51)55-41(8,9)10/h13-15,18-21,24-26,35,45H,12,16-17,23H2,1-11H3,(H,44,51)(H,46,47,50)
InChIKeyPBPAGOMMENRYIV-UHFFFAOYSA-N
MW823.08 g/mol
LogP8.78
Rot. Bonds17

About 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

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 (PubChem CID 135872763) has the molecular formula C41H55FN6O7SSi and a molecular weight of 823.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID135872763
Molecular FormulaC41H55FN6O7SSi
Molecular Weight823.08 g/mol
Exact Mass822.36
IUPAC Namemethyl 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
SMILESCCc1cc(OCCO[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)c2nn(-c3ccsc3C(=O)OC)c(=O)[nH]2)c1
InChIInChI=1S/C41H55FN6O7SSi/c1-12-27-19-31(34(42)33(20-27)53-16-17-54-57(24(2)3,25(4)5)26(6)7)35(37-46-39(50)48(47-37)32-15-18-56-36(32)38(49)52-11)45-30-14-13-28(22-43)29(21-30)23-44-40(51)55-41(8,9)10/h13-15,18-21,24-26,35,45H,12,16-17,23H2,1-11H3,(H,44,51)(H,46,47,50)
InChIKeyPBPAGOMMENRYIV-UHFFFAOYSA-N
XLogP8.78
TPSA169.59 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.08
LogP ≤ 58.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(OCCO[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)c2nn(-c3ccsc3C(=O)OC)c(=O)[nH]2)c1.
What is the InChIKey of 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?
The InChIKey is PBPAGOMMENRYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55FN6O7SSi/c1-12-27-19-31(34(42)33(20-27)53-16-17-54-57(24(2)3,25(4)5)26(6)7)35(37-46-39(50)48(47-37)32-15-18-56-36(32)38(49)52-11)45-30-14-13-28(22-43)29(21-30)23-44-40(51)55-41(8,9)10/h13-15,18-21,24-26,35,45H,12,16-17,23H2,1-11H3,(H,44,51)(H,46,47,50).
What are the key properties of 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?
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 has a molecular weight of 823.08 g/mol, XLogP of 8.78, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135872763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).