2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one

C24H19FN4OS3 — CID 55812530

IUPAC2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3csc(-c4ccc(F)cc4)n3)n(Cc3ccccn3)c(=O)c2c1C
InChIInChI=1S/C24H19FN4OS3/c1-14-15(2)33-22-20(14)23(30)29(11-18-5-3-4-10-26-18)24(28-22)32-13-19-12-31-21(27-19)16-6-8-17(25)9-7-16/h3-10,12H,11,13H2,1-2H3
InChIKeyHAJYDIOTDLKCEX-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.07
Rot. Bonds6

About 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one

2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 55812530) has the molecular formula C24H19FN4OS3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID55812530
Molecular FormulaC24H19FN4OS3
Molecular Weight494.64 g/mol
Exact Mass494.07
IUPAC Name2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3csc(-c4ccc(F)cc4)n3)n(Cc3ccccn3)c(=O)c2c1C
InChIInChI=1S/C24H19FN4OS3/c1-14-15(2)33-22-20(14)23(30)29(11-18-5-3-4-10-26-18)24(28-22)32-13-19-12-31-21(27-19)16-6-8-17(25)9-7-16/h3-10,12H,11,13H2,1-2H3
InChIKeyHAJYDIOTDLKCEX-UHFFFAOYSA-N
XLogP6.07
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 55920846
2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 55812689
2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 60549587
2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 55919814
3-ethyl-5,6-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2491927
N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 60549540
3-ethyl-2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 38855408
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 31273719
3-(furan-2-ylmethyl)-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3569111
3-ethyl-2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 134003676
3-ethyl-5,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 933824
5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 24592130

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one (CID 55812530) is 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCc3csc(-c4ccc(F)cc4)n3)n(Cc3ccccn3)c(=O)c2c1C.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HAJYDIOTDLKCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4OS3/c1-14-15(2)33-22-20(14)23(30)29(11-18-5-3-4-10-26-18)24(28-22)32-13-19-12-31-21(27-19)16-6-8-17(25)9-7-16/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one?
2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 494.64 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55812530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).