2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C16H11F3N2O3S — CID 146025410

IUPAC2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1ccc2oc(C(=O)CSc3nc(C(F)(F)F)cc(=O)[nH]3)cc2c1
InChIInChI=1S/C16H11F3N2O3S/c1-8-2-3-11-9(4-8)5-12(24-11)10(22)7-25-15-20-13(16(17,18)19)6-14(23)21-15/h2-6H,7H2,1H3,(H,20,21,23)
InChIKeyDIDLFNBBVSYFEN-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.82
Rot. Bonds4

About 2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 146025410) has the molecular formula C16H11F3N2O3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID146025410
Molecular FormulaC16H11F3N2O3S
Molecular Weight368.34 g/mol
Exact Mass368.04
IUPAC Name2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1ccc2oc(C(=O)CSc3nc(C(F)(F)F)cc(=O)[nH]3)cc2c1
InChIInChI=1S/C16H11F3N2O3S/c1-8-2-3-11-9(4-8)5-12(24-11)10(22)7-25-15-20-13(16(17,18)19)6-14(23)21-15/h2-6H,7H2,1H3,(H,20,21,23)
InChIKeyDIDLFNBBVSYFEN-UHFFFAOYSA-N
XLogP3.82
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 146025410) is 2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1ccc2oc(C(=O)CSc3nc(C(F)(F)F)cc(=O)[nH]3)cc2c1.
What is the InChIKey of 2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is DIDLFNBBVSYFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3S/c1-8-2-3-11-9(4-8)5-12(24-11)10(22)7-25-15-20-13(16(17,18)19)6-14(23)21-15/h2-6H,7H2,1H3,(H,20,21,23).
What are the key properties of 2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 368.34 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 146025410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).