methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate

C20H19F3N4O3S — CID 163275979

IUPACmethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCCO/N=C(\C)c1ccc(C(=O)OC)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C20H19F3N4O3S/c1-5-30-26-11(2)14-8-7-13(19(28)29-4)17(24-14)18-25-15-10-12(31-20(21,22)23)6-9-16(15)27(18)3/h6-10H,5H2,1-4H3/b26-11+
InChIKeyHDCJUWDKMACJPA-KBKYJPHKSA-N
MW452.46 g/mol
LogP4.79
Rot. Bonds6

About methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate

methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate (PubChem CID 163275979) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
PubChem CID163275979
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Namemethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCCO/N=C(\C)c1ccc(C(=O)OC)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1
InChIInChI=1S/C20H19F3N4O3S/c1-5-30-26-11(2)14-8-7-13(19(28)29-4)17(24-14)18-25-15-10-12(31-20(21,22)23)6-9-16(15)27(18)3/h6-10H,5H2,1-4H3/b26-11+
InChIKeyHDCJUWDKMACJPA-KBKYJPHKSA-N
XLogP4.79
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate (CID 163275979) is methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate is CCO/N=C(\C)c1ccc(C(=O)OC)c(-c2nc3cc(SC(F)(F)F)ccc3n2C)n1.
What is the InChIKey of methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The InChIKey is HDCJUWDKMACJPA-KBKYJPHKSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-5-30-26-11(2)14-8-7-13(19(28)29-4)17(24-14)18-25-15-10-12(31-20(21,22)23)6-9-16(15)27(18)3/h6-10H,5H2,1-4H3/b26-11+.
What are the key properties of methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate has a molecular weight of 452.46 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 163275979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).