7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one

C16H16N2O5S — CID 101097768

IUPAC7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one
SMILESCOc1cc(OC)nc(Sc2cccc3c2C(=O)OC3(C)OC)n1
InChIInChI=1S/C16H16N2O5S/c1-16(22-4)9-6-5-7-10(13(9)14(19)23-16)24-15-17-11(20-2)8-12(18-15)21-3/h5-8H,1-4H3
InChIKeyPBVTXIFQIDYLOF-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.63
Rot. Bonds5

About 7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one

7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one (PubChem CID 101097768) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one.

Molecular Properties

Compound Name7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one
PubChem CID101097768
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one
SMILESCOc1cc(OC)nc(Sc2cccc3c2C(=O)OC3(C)OC)n1
InChIInChI=1S/C16H16N2O5S/c1-16(22-4)9-6-5-7-10(13(9)14(19)23-16)24-15-17-11(20-2)8-12(18-15)21-3/h5-8H,1-4H3
InChIKeyPBVTXIFQIDYLOF-UHFFFAOYSA-N
XLogP2.63
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one?
The IUPAC name of 7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one (CID 101097768) is 7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one.
What is the SMILES notation for 7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one?
The canonical SMILES for 7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one is COc1cc(OC)nc(Sc2cccc3c2C(=O)OC3(C)OC)n1.
What is the InChIKey of 7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one?
The InChIKey is PBVTXIFQIDYLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-16(22-4)9-6-5-7-10(13(9)14(19)23-16)24-15-17-11(20-2)8-12(18-15)21-3/h5-8H,1-4H3.
What are the key properties of 7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one?
7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one has a molecular weight of 348.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-2-benzofuran-1-one is sourced from PubChem (CID 101097768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).