2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C16H12N4OS2 — CID 122132362

IUPAC2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCSc1nc2ncn(Cc3cccc4cccnc34)c(=O)c2s1
InChIInChI=1S/C16H12N4OS2/c1-22-16-19-14-13(23-16)15(21)20(9-18-14)8-11-5-2-4-10-6-3-7-17-12(10)11/h2-7,9H,8H2,1H3
InChIKeyNQJWSNZJEDPOAR-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.17
Rot. Bonds3

About 2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one

2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 122132362) has the molecular formula C16H12N4OS2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID122132362
Molecular FormulaC16H12N4OS2
Molecular Weight340.43 g/mol
Exact Mass340.05
IUPAC Name2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCSc1nc2ncn(Cc3cccc4cccnc34)c(=O)c2s1
InChIInChI=1S/C16H12N4OS2/c1-22-16-19-14-13(23-16)15(21)20(9-18-14)8-11-5-2-4-10-6-3-7-17-12(10)11/h2-7,9H,8H2,1H3
InChIKeyNQJWSNZJEDPOAR-UHFFFAOYSA-N
XLogP3.17
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-3-(quinolin-8-ylmethyl)pyrimidin-4-one
CID 114582096
3-(aminomethyl)-1-(quinolin-8-ylmethyl)pyridin-2-one
CID 107017504
1-(quinolin-8-ylmethyl)pyrrole-2,5-dione
CID 81428770
methyl 5-amino-1-(quinolin-8-ylmethyl)imidazole-4-carboxylate
CID 103545848
5-ethyl-1-(quinolin-8-ylmethyl)pyrimidine-2,4-dione
CID 66329338
6-ethyl-3-[(6-fluoroquinolin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 38838653
8-[(2,3,4-trimethylpyrrol-1-yl)methyl]quinoline
CID 63926675
8-[(2,5-dimethylpyrrol-1-yl)methyl]quinoline
CID 81423655
3-[(2-methylphenyl)methyl]pteridin-4-one
CID 39826329
1-(quinolin-8-ylmethyl)pyrrole-2-carbaldehyde
CID 66410307
quinolin-8-ylmethylphosphonic acid
CID 12629202
1-(quinolin-8-ylmethyl)-1,2,4-triazol-3-amine
CID 54929663

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 122132362) is 2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CSc1nc2ncn(Cc3cccc4cccnc34)c(=O)c2s1.
What is the InChIKey of 2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NQJWSNZJEDPOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS2/c1-22-16-19-14-13(23-16)15(21)20(9-18-14)8-11-5-2-4-10-6-3-7-17-12(10)11/h2-7,9H,8H2,1H3.
What are the key properties of 2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 340.43 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(quinolin-8-ylmethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 122132362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).