[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate

C17H14N2O5S — CID 7218012

IUPAC[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccco3)co2)n1
InChIInChI=1S/C17H14N2O5S/c1-10-6-11(2)19-17(18-10)25-9-12-7-13(20)15(8-23-12)24-16(21)14-4-3-5-22-14/h3-8H,9H2,1-2H3
InChIKeyGGUFJGZUPKRGKI-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.15
Rot. Bonds5

About [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate

[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate (PubChem CID 7218012) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate
PubChem CID7218012
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccco3)co2)n1
InChIInChI=1S/C17H14N2O5S/c1-10-6-11(2)19-17(18-10)25-9-12-7-13(20)15(8-23-12)24-16(21)14-4-3-5-22-14/h3-8H,9H2,1-2H3
InChIKeyGGUFJGZUPKRGKI-UHFFFAOYSA-N
XLogP3.15
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate?
The IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate (CID 7218012) is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate.
What is the SMILES notation for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate?
The canonical SMILES for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate is Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccco3)co2)n1.
What is the InChIKey of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate?
The InChIKey is GGUFJGZUPKRGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-10-6-11(2)19-17(18-10)25-9-12-7-13(20)15(8-23-12)24-16(21)14-4-3-5-22-14/h3-8H,9H2,1-2H3.
What are the key properties of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate?
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] furan-2-carboxylate is sourced from PubChem (CID 7218012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).