ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate

C16H14N4O4S — CID 59909021

IUPACethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-n2cc(Cc3cncnc3)c(=O)[nH]c2=S)o1
InChIInChI=1S/C16H14N4O4S/c1-2-23-15(22)12-3-4-13(24-12)20-8-11(14(21)19-16(20)25)5-10-6-17-9-18-7-10/h3-4,6-9H,2,5H2,1H3,(H,19,21,25)
InChIKeyGGXHNIYCBYAONP-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.05
Rot. Bonds5

About ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate

ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate (PubChem CID 59909021) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate
PubChem CID59909021
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Nameethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-n2cc(Cc3cncnc3)c(=O)[nH]c2=S)o1
InChIInChI=1S/C16H14N4O4S/c1-2-23-15(22)12-3-4-13(24-12)20-8-11(14(21)19-16(20)25)5-10-6-17-9-18-7-10/h3-4,6-9H,2,5H2,1H3,(H,19,21,25)
InChIKeyGGXHNIYCBYAONP-UHFFFAOYSA-N
XLogP2.05
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate (CID 59909021) is ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate is CCOC(=O)c1ccc(-n2cc(Cc3cncnc3)c(=O)[nH]c2=S)o1.
What is the InChIKey of ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate?
The InChIKey is GGXHNIYCBYAONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-2-23-15(22)12-3-4-13(24-12)20-8-11(14(21)19-16(20)25)5-10-6-17-9-18-7-10/h3-4,6-9H,2,5H2,1H3,(H,19,21,25).
What are the key properties of ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate?
ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-oxo-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-1-yl]furan-2-carboxylate is sourced from PubChem (CID 59909021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).