2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one

C24H20N4O2S2 — CID 24576324

IUPAC2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1nnc(CSc2nc3sc(-c4ccccc4)cc3c(=O)n2-c2ccccc2C)o1
InChIInChI=1S/C24H20N4O2S2/c1-3-20-26-27-21(30-20)14-31-24-25-22-17(13-19(32-22)16-10-5-4-6-11-16)23(29)28(24)18-12-8-7-9-15(18)2/h4-13H,3,14H2,1-2H3
InChIKeyCUJWVZPZMMCWGY-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.66
Rot. Bonds6

About 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one

2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 24576324) has the molecular formula C24H20N4O2S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID24576324
Molecular FormulaC24H20N4O2S2
Molecular Weight460.58 g/mol
Exact Mass460.10
IUPAC Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1nnc(CSc2nc3sc(-c4ccccc4)cc3c(=O)n2-c2ccccc2C)o1
InChIInChI=1S/C24H20N4O2S2/c1-3-20-26-27-21(30-20)14-31-24-25-22-17(13-19(32-22)16-10-5-4-6-11-16)23(29)28(24)18-12-8-7-9-15(18)2/h4-13H,3,14H2,1-2H3
InChIKeyCUJWVZPZMMCWGY-UHFFFAOYSA-N
XLogP5.66
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,6-diphenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 46791908
N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 24587303
2-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,2-oxazol-3-yl)acetamide
CID 16591322
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18130534
3-(2-ethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 8665814
2-methyl-5-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 7888309
2-[[1-(2,6-dimethylphenyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 18130683
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-(4-fluorophenyl)-6-methyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 24576575
3-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18085424
3-(4-butylphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 24577505
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 38918633
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772562

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 24576324) is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one is CCc1nnc(CSc2nc3sc(-c4ccccc4)cc3c(=O)n2-c2ccccc2C)o1.
What is the InChIKey of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CUJWVZPZMMCWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S2/c1-3-20-26-27-21(30-20)14-31-24-25-22-17(13-19(32-22)16-10-5-4-6-11-16)23(29)28(24)18-12-8-7-9-15(18)2/h4-13H,3,14H2,1-2H3.
What are the key properties of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one?
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 460.58 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24576324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).