methyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

C18H14F3N3O3S — CID 1005795

IUPACmethyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C18H14F3N3O3S/c1-10-7-14(18(19,20)21)24-16(12(10)8-22)28-9-15(25)23-13-6-4-3-5-11(13)17(26)27-2/h3-7H,9H2,1-2H3,(H,23,25)
InChIKeyYBYMZEMVKCHVAI-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.80
Rot. Bonds5

About methyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1005795) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is methyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
PubChem CID1005795
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Namemethyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C18H14F3N3O3S/c1-10-7-14(18(19,20)21)24-16(12(10)8-22)28-9-15(25)23-13-6-4-3-5-11(13)17(26)27-2/h3-7H,9H2,1-2H3,(H,23,25)
InChIKeyYBYMZEMVKCHVAI-UHFFFAOYSA-N
XLogP3.80
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate (CID 1005795) is methyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N.
What is the InChIKey of methyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is YBYMZEMVKCHVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c1-10-7-14(18(19,20)21)24-16(12(10)8-22)28-9-15(25)23-13-6-4-3-5-11(13)17(26)27-2/h3-7H,9H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 409.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1005795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).