(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

C15H15NO5S — CID 2096951

IUPAC(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)c2cccnc2SC)oc1C
InChIInChI=1S/C15H15NO5S/c1-9-12(14(17)19-2)7-10(21-9)8-20-15(18)11-5-4-6-16-13(11)22-3/h4-7H,8H2,1-3H3
InChIKeyZHJFTOZSJPMENA-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.85
Rot. Bonds5

About (4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2096951) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is (4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2096951
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)c2cccnc2SC)oc1C
InChIInChI=1S/C15H15NO5S/c1-9-12(14(17)19-2)7-10(21-9)8-20-15(18)11-5-4-6-16-13(11)22-3/h4-7H,8H2,1-3H3
InChIKeyZHJFTOZSJPMENA-UHFFFAOYSA-N
XLogP2.85
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 2096951) is (4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is COC(=O)c1cc(COC(=O)c2cccnc2SC)oc1C.
What is the InChIKey of (4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is ZHJFTOZSJPMENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-9-12(14(17)19-2)7-10(21-9)8-20-15(18)11-5-4-6-16-13(11)22-3/h4-7H,8H2,1-3H3.
What are the key properties of (4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2096951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).