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

C15H12F2N2O3S — CID 3559528

IUPACmethyl 5-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(C(F)F)cc(C)c2C#N)o1
InChIInChI=1S/C15H12F2N2O3S/c1-8-5-11(13(16)17)19-14(10(8)6-18)23-7-9-3-4-12(22-9)15(20)21-2/h3-5,13H,7H2,1-2H3
InChIKeyCRXZHIVYFWAKAR-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.87
Rot. Bonds5

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

methyl 5-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 3559528) has the molecular formula C15H12F2N2O3S and a molecular weight of 338.34 g/mol. Its IUPAC name is methyl 5-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
PubChem CID3559528
Molecular FormulaC15H12F2N2O3S
Molecular Weight338.34 g/mol
Exact Mass338.05
IUPAC Namemethyl 5-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(C(F)F)cc(C)c2C#N)o1
InChIInChI=1S/C15H12F2N2O3S/c1-8-5-11(13(16)17)19-14(10(8)6-18)23-7-9-3-4-12(22-9)15(20)21-2/h3-5,13H,7H2,1-2H3
InChIKeyCRXZHIVYFWAKAR-UHFFFAOYSA-N
XLogP3.87
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.87
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-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate (CID 3559528) is methyl 5-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(C(F)F)cc(C)c2C#N)o1.
What is the InChIKey of methyl 5-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is CRXZHIVYFWAKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O3S/c1-8-5-11(13(16)17)19-14(10(8)6-18)23-7-9-3-4-12(22-9)15(20)21-2/h3-5,13H,7H2,1-2H3.
What are the key properties of methyl 5-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 338.34 g/mol, XLogP of 3.87, 5 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-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 3559528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).