5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C20H14F3N3O2S — CID 60528006

IUPAC5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(Cc4ccc(C(F)(F)F)cn4)[nH]c(=O)c23)cc1
InChIInChI=1S/C20H14F3N3O2S/c1-28-14-6-2-11(3-7-14)15-10-29-19-17(15)18(27)25-16(26-19)8-13-5-4-12(9-24-13)20(21,22)23/h2-7,9-10H,8H2,1H3,(H,25,26,27)
InChIKeyDREPLPTXEBUCRL-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.66
Rot. Bonds4

About 5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 60528006) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID60528006
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC Name5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3nc(Cc4ccc(C(F)(F)F)cn4)[nH]c(=O)c23)cc1
InChIInChI=1S/C20H14F3N3O2S/c1-28-14-6-2-11(3-7-14)15-10-29-19-17(15)18(27)25-16(26-19)8-13-5-4-12(9-24-13)20(21,22)23/h2-7,9-10H,8H2,1H3,(H,25,26,27)
InChIKeyDREPLPTXEBUCRL-UHFFFAOYSA-N
XLogP4.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 60528006) is 5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3nc(Cc4ccc(C(F)(F)F)cn4)[nH]c(=O)c23)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DREPLPTXEBUCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c1-28-14-6-2-11(3-7-14)15-10-29-19-17(15)18(27)25-16(26-19)8-13-5-4-12(9-24-13)20(21,22)23/h2-7,9-10H,8H2,1H3,(H,25,26,27).
What are the key properties of 5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 417.41 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60528006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).