3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C22H22N4OS2 — CID 167795225

About 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 167795225) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 167795225
• Molecular Formula: C22H22N4OS2
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.12
• IUPAC Name: 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
• SMILES: C#CCCC1(CCSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)N=N1
• InChI: InChI=1S/C22H22N4OS2/c1-4-5-11-22(24-25-22)12-13-28-21-23-19-18(15(2)16(3)29-19)20(27)26(21)14-17-9-7-6-8-10-17/h1,6-10H,5,11-14H2,2-3H3
• InChIKey: OYFYWNJFZUCLHX-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 59.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 167795225) is 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is C#CCCC1(CCSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccc2)N=N1.

What is the InChIKey of 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is OYFYWNJFZUCLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-4-5-11-22(24-25-22)12-13-28-21-23-19-18(15(2)16(3)29-19)20(27)26(21)14-17-9-7-6-8-10-17/h1,6-10H,5,11-14H2,2-3H3.

What are the key properties of 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?

3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 422.58 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167795225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).