methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate

C15H19N5O6S — CID 142801401

IUPACmethyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate
SMILESCOC(=O)/C=C\C=C(C)/C=C/S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C15H19N5O6S/c1-10(6-5-7-12(21)25-3)8-9-27(23,24)20-14(22)18-13-16-11(2)17-15(19-13)26-4/h5-9H,1-4H3,(H2,16,17,18,19,20,22)/b7-5-,9-8+,10-6-
InChIKeyZBBLUPSLYYIMDD-CFHZKVOCSA-N
MW397.41 g/mol
LogP0.83
Rot. Bonds7

About methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate

methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate (PubChem CID 142801401) has the molecular formula C15H19N5O6S and a molecular weight of 397.41 g/mol. Its IUPAC name is methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate
PubChem CID142801401
Molecular FormulaC15H19N5O6S
Molecular Weight397.41 g/mol
Exact Mass397.11
IUPAC Namemethyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate
SMILESCOC(=O)/C=C\C=C(C)/C=C/S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
InChIInChI=1S/C15H19N5O6S/c1-10(6-5-7-12(21)25-3)8-9-27(23,24)20-14(22)18-13-16-11(2)17-15(19-13)26-4/h5-9H,1-4H3,(H2,16,17,18,19,20,22)/b7-5-,9-8+,10-6-
InChIKeyZBBLUPSLYYIMDD-CFHZKVOCSA-N
XLogP0.83
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate?
The IUPAC name of methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate (CID 142801401) is methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate is COC(=O)/C=C\C=C(C)/C=C/S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1.
What is the InChIKey of methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate?
The InChIKey is ZBBLUPSLYYIMDD-CFHZKVOCSA-N. The full InChI is InChI=1S/C15H19N5O6S/c1-10(6-5-7-12(21)25-3)8-9-27(23,24)20-14(22)18-13-16-11(2)17-15(19-13)26-4/h5-9H,1-4H3,(H2,16,17,18,19,20,22)/b7-5-,9-8+,10-6-.
What are the key properties of methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate?
methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate has a molecular weight of 397.41 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4Z,6E)-7-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-5-methylhepta-2,4,6-trienoate is sourced from PubChem (CID 142801401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).