6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione

C15H7BrFN3O2S — CID 170773477

IUPAC6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(Br)sc2c(=O)n1-c1cncc2ccc(F)cc12
InChIInChI=1S/C15H7BrFN3O2S/c16-12-4-10-13(23-12)14(21)20(15(22)19-10)11-6-18-5-7-1-2-8(17)3-9(7)11/h1-6H,(H,19,22)
InChIKeyWCVQUDRJCYNVBQ-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.19
Rot. Bonds1

About 6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170773477) has the molecular formula C15H7BrFN3O2S and a molecular weight of 392.21 g/mol. Its IUPAC name is 6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170773477
Molecular FormulaC15H7BrFN3O2S
Molecular Weight392.21 g/mol
Exact Mass390.94
IUPAC Name6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(Br)sc2c(=O)n1-c1cncc2ccc(F)cc12
InChIInChI=1S/C15H7BrFN3O2S/c16-12-4-10-13(23-12)14(21)20(15(22)19-10)11-6-18-5-7-1-2-8(17)3-9(7)11/h1-6H,(H,19,22)
InChIKeyWCVQUDRJCYNVBQ-UHFFFAOYSA-N
XLogP3.19
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170773477) is 6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2cc(Br)sc2c(=O)n1-c1cncc2ccc(F)cc12.
What is the InChIKey of 6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is WCVQUDRJCYNVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrFN3O2S/c16-12-4-10-13(23-12)14(21)20(15(22)19-10)11-6-18-5-7-1-2-8(17)3-9(7)11/h1-6H,(H,19,22).
What are the key properties of 6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 392.21 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170773477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).