2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C14H10N2O3S — CID 2392480

IUPAC2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)c1cc2ccccc2o1
InChIInChI=1S/C14H10N2O3S/c17-10(8-20-14-15-6-5-13(18)16-14)12-7-9-3-1-2-4-11(9)19-12/h1-7H,8H2,(H,15,16,18)
InChIKeyHQTQJVIKRBXQAZ-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.49
Rot. Bonds4

About 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 2392480) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID2392480
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)c1cc2ccccc2o1
InChIInChI=1S/C14H10N2O3S/c17-10(8-20-14-15-6-5-13(18)16-14)12-7-9-3-1-2-4-11(9)19-12/h1-7H,8H2,(H,15,16,18)
InChIKeyHQTQJVIKRBXQAZ-UHFFFAOYSA-N
XLogP2.49
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 2392480) is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nccc(=O)[nH]1)c1cc2ccccc2o1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is HQTQJVIKRBXQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c17-10(8-20-14-15-6-5-13(18)16-14)12-7-9-3-1-2-4-11(9)19-12/h1-7H,8H2,(H,15,16,18).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 286.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2392480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).