3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

C16H11N3O2S — CID 170772478

IUPAC3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1csc2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c12
InChIInChI=1S/C16H11N3O2S/c1-9-8-22-14-13(9)15(20)19(16(21)18-14)12-7-17-6-10-4-2-3-5-11(10)12/h2-8H,1H3,(H,18,21)
InChIKeyMVHLRYMZKXFZDW-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.60
Rot. Bonds1

About 3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione

3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 170772478) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID170772478
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1csc2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c12
InChIInChI=1S/C16H11N3O2S/c1-9-8-22-14-13(9)15(20)19(16(21)18-14)12-7-17-6-10-4-2-3-5-11(10)12/h2-8H,1H3,(H,18,21)
InChIKeyMVHLRYMZKXFZDW-UHFFFAOYSA-N
XLogP2.60
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione (CID 170772478) is 3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is Cc1csc2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c12.
What is the InChIKey of 3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MVHLRYMZKXFZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c1-9-8-22-14-13(9)15(20)19(16(21)18-14)12-7-17-6-10-4-2-3-5-11(10)12/h2-8H,1H3,(H,18,21).
What are the key properties of 3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione?
3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 309.35 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-4-yl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).