ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate

C17H20N2O4S — CID 3430352

IUPACethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SC(CC)C(=O)NCc1ccco1
InChIInChI=1S/C17H20N2O4S/c1-3-14(15(20)19-11-12-7-6-10-23-12)24-16-13(8-5-9-18-16)17(21)22-4-2/h5-10,14H,3-4,11H2,1-2H3,(H,19,20)
InChIKeyQBNOLOVGUISKRL-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.04
Rot. Bonds8

About ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate

ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate (PubChem CID 3430352) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate
PubChem CID3430352
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nameethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SC(CC)C(=O)NCc1ccco1
InChIInChI=1S/C17H20N2O4S/c1-3-14(15(20)19-11-12-7-6-10-23-12)24-16-13(8-5-9-18-16)17(21)22-4-2/h5-10,14H,3-4,11H2,1-2H3,(H,19,20)
InChIKeyQBNOLOVGUISKRL-UHFFFAOYSA-N
XLogP3.04
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate (CID 3430352) is ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cccnc1SC(CC)C(=O)NCc1ccco1.
What is the InChIKey of ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate?
The InChIKey is QBNOLOVGUISKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-3-14(15(20)19-11-12-7-6-10-23-12)24-16-13(8-5-9-18-16)17(21)22-4-2/h5-10,14H,3-4,11H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate?
ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(furan-2-ylmethylamino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3430352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).