3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile

C15H8BrF3N4O2S — CID 170772742

IUPAC3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n(-c2cncc(C(F)(F)F)c2)c(=O)c2sc(Br)cc21
InChIInChI=1S/C15H8BrF3N4O2S/c16-11-5-10-12(26-11)13(24)23(14(25)22(10)3-1-2-20)9-4-8(6-21-7-9)15(17,18)19/h4-7H,1,3H2
InChIKeyVCADHOBONYEMJG-UHFFFAOYSA-N
MW445.22 g/mol
LogP3.30
Rot. Bonds3

About 3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772742) has the molecular formula C15H8BrF3N4O2S and a molecular weight of 445.22 g/mol. Its IUPAC name is 3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID170772742
Molecular FormulaC15H8BrF3N4O2S
Molecular Weight445.22 g/mol
Exact Mass443.95
IUPAC Name3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCn1c(=O)n(-c2cncc(C(F)(F)F)c2)c(=O)c2sc(Br)cc21
InChIInChI=1S/C15H8BrF3N4O2S/c16-11-5-10-12(26-11)13(24)23(14(25)22(10)3-1-2-20)9-4-8(6-21-7-9)15(17,18)19/h4-7H,1,3H2
InChIKeyVCADHOBONYEMJG-UHFFFAOYSA-N
XLogP3.30
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.22
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772742) is 3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile is N#CCCn1c(=O)n(-c2cncc(C(F)(F)F)c2)c(=O)c2sc(Br)cc21.
What is the InChIKey of 3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is VCADHOBONYEMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF3N4O2S/c16-11-5-10-12(26-11)13(24)23(14(25)22(10)3-1-2-20)9-4-8(6-21-7-9)15(17,18)19/h4-7H,1,3H2.
What are the key properties of 3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 445.22 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2,4-dioxo-3-[5-(trifluoromethyl)-3-pyridinyl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).