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

C11H6BrF3N2O2S2 — CID 146025412

IUPAC2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)c1ccc(Br)s1
InChIInChI=1S/C11H6BrF3N2O2S2/c12-8-2-1-6(21-8)5(18)4-20-10-16-7(11(13,14)15)3-9(19)17-10/h1-3H,4H2,(H,16,17,19)
InChIKeySWAJRDAQEPJYMA-UHFFFAOYSA-N
MW399.21 g/mol
LogP3.59
Rot. Bonds4

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

2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 146025412) has the molecular formula C11H6BrF3N2O2S2 and a molecular weight of 399.21 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID146025412
Molecular FormulaC11H6BrF3N2O2S2
Molecular Weight399.21 g/mol
Exact Mass397.90
IUPAC Name2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)c1ccc(Br)s1
InChIInChI=1S/C11H6BrF3N2O2S2/c12-8-2-1-6(21-8)5(18)4-20-10-16-7(11(13,14)15)3-9(19)17-10/h1-3H,4H2,(H,16,17,19)
InChIKeySWAJRDAQEPJYMA-UHFFFAOYSA-N
XLogP3.59
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 146025412) is 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)c1ccc(Br)s1.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is SWAJRDAQEPJYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O2S2/c12-8-2-1-6(21-8)5(18)4-20-10-16-7(11(13,14)15)3-9(19)17-10/h1-3H,4H2,(H,16,17,19).
What are the key properties of 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 399.21 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 146025412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).