2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile

C22H16FN3O2S — CID 59351797

IUPAC2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile
SMILESCCc1cc2c(=O)[nH]c(=O)n(Cc3ccc(-c4ccccc4C#N)c(F)c3)c2s1
InChIInChI=1S/C22H16FN3O2S/c1-2-15-10-18-20(27)25-22(28)26(21(18)29-15)12-13-7-8-17(19(23)9-13)16-6-4-3-5-14(16)11-24/h3-10H,2,12H2,1H3,(H,25,27,28)
InChIKeyLDRBLPUWWXERTK-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.04
Rot. Bonds4

About 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile

2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile (PubChem CID 59351797) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile
PubChem CID59351797
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC Name2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile
SMILESCCc1cc2c(=O)[nH]c(=O)n(Cc3ccc(-c4ccccc4C#N)c(F)c3)c2s1
InChIInChI=1S/C22H16FN3O2S/c1-2-15-10-18-20(27)25-22(28)26(21(18)29-15)12-13-7-8-17(19(23)9-13)16-6-4-3-5-14(16)11-24/h3-10H,2,12H2,1H3,(H,25,27,28)
InChIKeyLDRBLPUWWXERTK-UHFFFAOYSA-N
XLogP4.04
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile?
The IUPAC name of 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile (CID 59351797) is 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile?
The canonical SMILES for 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile is CCc1cc2c(=O)[nH]c(=O)n(Cc3ccc(-c4ccccc4C#N)c(F)c3)c2s1.
What is the InChIKey of 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile?
The InChIKey is LDRBLPUWWXERTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c1-2-15-10-18-20(27)25-22(28)26(21(18)29-15)12-13-7-8-17(19(23)9-13)16-6-4-3-5-14(16)11-24/h3-10H,2,12H2,1H3,(H,25,27,28).
What are the key properties of 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile?
2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile has a molecular weight of 405.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 59351797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).