2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C15H9F3N2O3S — CID 146025409

IUPAC2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)c1cc2ccccc2o1
InChIInChI=1S/C15H9F3N2O3S/c16-15(17,18)12-6-13(22)20-14(19-12)24-7-9(21)11-5-8-3-1-2-4-10(8)23-11/h1-6H,7H2,(H,19,20,22)
InChIKeyUNEKRSUFXGNBDM-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.51
Rot. Bonds4

About 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 146025409) has the molecular formula C15H9F3N2O3S and a molecular weight of 354.31 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID146025409
Molecular FormulaC15H9F3N2O3S
Molecular Weight354.31 g/mol
Exact Mass354.03
IUPAC Name2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)c1cc2ccccc2o1
InChIInChI=1S/C15H9F3N2O3S/c16-15(17,18)12-6-13(22)20-14(19-12)24-7-9(21)11-5-8-3-1-2-4-10(8)23-11/h1-6H,7H2,(H,19,20,22)
InChIKeyUNEKRSUFXGNBDM-UHFFFAOYSA-N
XLogP3.51
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.51
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-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 146025409) is 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)c1cc2ccccc2o1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is UNEKRSUFXGNBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O3S/c16-15(17,18)12-6-13(22)20-14(19-12)24-7-9(21)11-5-8-3-1-2-4-10(8)23-11/h1-6H,7H2,(H,19,20,22).
What are the key properties of 2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 354.31 g/mol, XLogP of 3.51, 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-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 146025409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).