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

C22H23F3N4O3S — CID 163275983

IUPACethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCCO/N=C(\C)c1nc(-c2nc3cc(SC(F)(F)F)ccc3n2C)c(C(=O)OCC)cc1C
InChIInChI=1S/C22H23F3N4O3S/c1-6-31-21(30)15-10-12(3)18(13(4)28-32-7-2)27-19(15)20-26-16-11-14(33-22(23,24)25)8-9-17(16)29(20)5/h8-11H,6-7H2,1-5H3/b28-13+
InChIKeyQIHHWBAINJSXAT-XODNFHPESA-N
MW480.51 g/mol
LogP5.49
Rot. Bonds7

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

ethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate (PubChem CID 163275983) has the molecular formula C22H23F3N4O3S and a molecular weight of 480.51 g/mol. Its IUPAC name is ethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
PubChem CID163275983
Molecular FormulaC22H23F3N4O3S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Nameethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate
SMILESCCO/N=C(\C)c1nc(-c2nc3cc(SC(F)(F)F)ccc3n2C)c(C(=O)OCC)cc1C
InChIInChI=1S/C22H23F3N4O3S/c1-6-31-21(30)15-10-12(3)18(13(4)28-32-7-2)27-19(15)20-26-16-11-14(33-22(23,24)25)8-9-17(16)29(20)5/h8-11H,6-7H2,1-5H3/b28-13+
InChIKeyQIHHWBAINJSXAT-XODNFHPESA-N
XLogP5.49
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.49
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 ethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate (CID 163275983) is ethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate is CCO/N=C(\C)c1nc(-c2nc3cc(SC(F)(F)F)ccc3n2C)c(C(=O)OCC)cc1C.
What is the InChIKey of ethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
The InChIKey is QIHHWBAINJSXAT-XODNFHPESA-N. The full InChI is InChI=1S/C22H23F3N4O3S/c1-6-31-21(30)15-10-12(3)18(13(4)28-32-7-2)27-19(15)20-26-16-11-14(33-22(23,24)25)8-9-17(16)29(20)5/h8-11H,6-7H2,1-5H3/b28-13+.
What are the key properties of ethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate?
ethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate has a molecular weight of 480.51 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-methyl-2-[1-methyl-5-(trifluoromethylsulfanyl)benzimidazol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 163275983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).