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

C21H22N4O2S2 — CID 18085493

IUPAC6-ethyl-5-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCc3nnc(C)o3)n(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C21H22N4O2S2/c1-5-16-13(3)18-19(29-16)22-21(28-11-17-24-23-14(4)27-17)25(20(18)26)10-15-8-6-12(2)7-9-15/h6-9H,5,10-11H2,1-4H3
InChIKeyZGMCNRZMXMBMBF-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.67
Rot. Bonds6

About 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

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 (PubChem CID 18085493) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-ethyl-5-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID18085493
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name6-ethyl-5-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCc3nnc(C)o3)n(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C21H22N4O2S2/c1-5-16-13(3)18-19(29-16)22-21(28-11-17-24-23-14(4)27-17)25(20(18)26)10-15-8-6-12(2)7-9-15/h6-9H,5,10-11H2,1-4H3
InChIKeyZGMCNRZMXMBMBF-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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1sc2nc(SCc3nnc(C)o3)n(Cc3ccc(C)cc3)c(=O)c2c1C.
What is the InChIKey of 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?
The InChIKey is ZGMCNRZMXMBMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-5-16-13(3)18-19(29-16)22-21(28-11-17-24-23-14(4)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-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
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 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-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18085493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).