3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C21H23N5O3S2 — CID 16583289

About 3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 16583289) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 16583289
• Molecular Formula: C21H23N5O3S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.12
• IUPAC Name: 3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: COCCn1c(SCCCc2nc(-c3ccncc3)no2)nc2sc(C)c(C)c2c1=O
• InChI: InChI=1S/C21H23N5O3S2/c1-13-14(2)31-19-17(13)20(27)26(10-11-28-3)21(24-19)30-12-4-5-16-23-18(25-29-16)15-6-8-22-9-7-15/h6-9H,4-5,10-12H2,1-3H3
• InChIKey: QZXWXOGJDKLEKU-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 95.93 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 16583289) is 3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is COCCn1c(SCCCc2nc(-c3ccncc3)no2)nc2sc(C)c(C)c2c1=O.

What is the InChIKey of 3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is QZXWXOGJDKLEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-13-14(2)31-19-17(13)20(27)26(10-11-28-3)21(24-19)30-12-4-5-16-23-18(25-29-16)15-6-8-22-9-7-15/h6-9H,4-5,10-12H2,1-3H3.

What are the key properties of 3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?

3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 457.58 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16583289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).