2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one

C21H19N3OS2 — CID 44594795

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C)c(CSc2nc3ccsc3c(=O)n2Cc2cccnc2)c1
InChIInChI=1S/C21H19N3OS2/c1-14-5-6-15(2)17(10-14)13-27-21-23-18-7-9-26-19(18)20(25)24(21)12-16-4-3-8-22-11-16/h3-11H,12-13H2,1-2H3
InChIKeyVHUHUSAZGDJZCC-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.81
Rot. Bonds5

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 44594795) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID44594795
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(C)c(CSc2nc3ccsc3c(=O)n2Cc2cccnc2)c1
InChIInChI=1S/C21H19N3OS2/c1-14-5-6-15(2)17(10-14)13-27-21-23-18-7-9-26-19(18)20(25)24(21)12-16-4-3-8-22-11-16/h3-11H,12-13H2,1-2H3
InChIKeyVHUHUSAZGDJZCC-UHFFFAOYSA-N
XLogP4.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 46567859
3-methyl-2-(pyridin-3-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-one
CID 35194544
6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050251
6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide
CID 3292192
8-benzyl-12-[(2,5-dimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770773
bis(2-(2-acetylthiophen-3-yl)iminoethanethial);bis(2-(chloromethyl)-1,4-dimethylbenzene);cyclopropylmethanamine;3-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;3-(cyclopropylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 160814401
3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridine
CID 20890697
2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331705
2-(2-acetylthiophen-3-yl)iminoethanethial;3-butyl-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one;3-butyl-2-sulfanylidene-1H-quinazolin-4-one;bis(carbon dioxide);tris(2-(chloromethyl)-1,4-dimethylbenzene);3-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid;2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one;methane;3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoic acid;pyridin-3-ylmethanamine;3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 158149408
3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373417
3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 50772033
3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 51280236

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one (CID 44594795) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one is Cc1ccc(C)c(CSc2nc3ccsc3c(=O)n2Cc2cccnc2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is VHUHUSAZGDJZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-14-5-6-15(2)17(10-14)13-27-21-23-18-7-9-26-19(18)20(25)24(21)12-16-4-3-8-22-11-16/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 393.54 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 44594795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).