methyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate

C15H11F3N2O3S — CID 31713563

IUPACmethyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(C)cc(C(F)(F)F)c2C#N)o1
InChIInChI=1S/C15H11F3N2O3S/c1-8-5-11(15(16,17)18)10(6-19)13(20-8)24-7-9-3-4-12(23-9)14(21)22-2/h3-5H,7H2,1-2H3
InChIKeyMSVOQQUPLASASS-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.95
Rot. Bonds4

About methyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 31713563) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is methyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
PubChem CID31713563
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Namemethyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(C)cc(C(F)(F)F)c2C#N)o1
InChIInChI=1S/C15H11F3N2O3S/c1-8-5-11(15(16,17)18)10(6-19)13(20-8)24-7-9-3-4-12(23-9)14(21)22-2/h3-5H,7H2,1-2H3
InChIKeyMSVOQQUPLASASS-UHFFFAOYSA-N
XLogP3.95
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate (CID 31713563) is methyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(C)cc(C(F)(F)F)c2C#N)o1.
What is the InChIKey of methyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is MSVOQQUPLASASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c1-8-5-11(15(16,17)18)10(6-19)13(20-8)24-7-9-3-4-12(23-9)14(21)22-2/h3-5H,7H2,1-2H3.
What are the key properties of methyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 356.33 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 31713563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).