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

C21H22N4O2S2 — CID 55516971

IUPAC6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCc3nc(C)no3)n(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C21H22N4O2S2/c1-5-16-13(3)18-19(29-16)23-21(28-11-17-22-14(4)24-27-17)25(20(18)26)10-15-8-6-12(2)7-9-15/h6-9H,5,10-11H2,1-4H3
InChIKeyOPJJECHTDFMBDK-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.67
Rot. Bonds6

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

6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 55516971) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID55516971
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCc3nc(C)no3)n(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C21H22N4O2S2/c1-5-16-13(3)18-19(29-16)23-21(28-11-17-22-14(4)24-27-17)25(20(18)26)10-15-8-6-12(2)7-9-15/h6-9H,5,10-11H2,1-4H3
InChIKeyOPJJECHTDFMBDK-UHFFFAOYSA-N
XLogP4.67
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-5-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18085493
N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 24573326
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4209255
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4645163
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 5236608
2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 126118901
3-[(4-methoxyphenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31057143
3,5,6-trimethyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 37058747
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-butyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 38866363
ethyl 5-methyl-3-[(4-methylphenyl)methyl]-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4610857
ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3640977
3-ethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 31147486

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one (CID 55516971) is 6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(SCc3nc(C)no3)n(Cc3ccc(C)cc3)c(=O)c2c1C.
What is the InChIKey of 6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OPJJECHTDFMBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-5-16-13(3)18-19(29-16)23-21(28-11-17-22-14(4)24-27-17)25(20(18)26)10-15-8-6-12(2)7-9-15/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 426.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55516971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).