4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile

C21H11N5O2S — CID 170773511

IUPAC4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile
SMILESN#Cc1cnccc1-c1cc2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c2s1
InChIInChI=1S/C21H11N5O2S/c22-8-13-10-23-6-5-15(13)18-7-16-19(29-18)20(27)26(21(28)25-16)17-11-24-9-12-3-1-2-4-14(12)17/h1-7,9-11H,(H,25,28)
InChIKeyWCKJOCJWSUXJAJ-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.22
Rot. Bonds2

About 4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile

4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile (PubChem CID 170773511) has the molecular formula C21H11N5O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile
PubChem CID170773511
Molecular FormulaC21H11N5O2S
Molecular Weight397.42 g/mol
Exact Mass397.06
IUPAC Name4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile
SMILESN#Cc1cnccc1-c1cc2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c2s1
InChIInChI=1S/C21H11N5O2S/c22-8-13-10-23-6-5-15(13)18-7-16-19(29-18)20(27)26(21(28)25-16)17-11-24-9-12-3-1-2-4-14(12)17/h1-7,9-11H,(H,25,28)
InChIKeyWCKJOCJWSUXJAJ-UHFFFAOYSA-N
XLogP3.22
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile with MolForge

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Related Compounds

6-(4-fluoro-2-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773671
3-isoquinolin-4-yl-6-(5-methoxy-2-methyl-3-pyridinyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773667
3-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)benzonitrile
CID 170773098
3-isoquinolin-4-yl-7-naphthalen-2-yl-1H-quinazoline-2,4-dione
CID 170773945
6-bromo-3-(6-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773477
6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 166085752
6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 166085950
3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773505
6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772577
6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 175627238
7-(2-chlorophenyl)-3-isoquinolin-4-yl-6-methyl-1H-quinazoline-2,4-dione
CID 170772873
2-[1-(2-cyanoethyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methylbenzonitrile
CID 170773368

Frequently Asked Questions

What is the IUPAC name of 4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile?
The IUPAC name of 4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile (CID 170773511) is 4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile?
The canonical SMILES for 4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile is N#Cc1cnccc1-c1cc2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c2s1.
What is the InChIKey of 4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile?
The InChIKey is WCKJOCJWSUXJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N5O2S/c22-8-13-10-23-6-5-15(13)18-7-16-19(29-18)20(27)26(21(28)25-16)17-11-24-9-12-3-1-2-4-14(12)17/h1-7,9-11H,(H,25,28).
What are the key properties of 4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile?
4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile has a molecular weight of 397.42 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 170773511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).