2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide

C29H36N4O2S — CID 10239231

About 2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide

2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide (PubChem CID 10239231) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is 2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide.

Molecular Properties

• Compound Name: 2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide
• PubChem CID: 10239231
• Molecular Formula: C29H36N4O2S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.26
• IUPAC Name: 2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide
• SMILES: Cc1ccc(CN(CC[N+](C)(C)[O-])C(c2nc3sccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C29H36N4O2S/c1-21(2)26(31(16-17-33(4,5)35)19-24-13-11-22(3)12-14-24)27-30-28-25(15-18-36-28)29(34)32(27)20-23-9-7-6-8-10-23/h6-15,18,21,26H,16-17,19-20H2,1-5H3
• InChIKey: BYEJVDJOVHWXCO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 61.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide?

The IUPAC name of 2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide (CID 10239231) is 2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide.

What is the SMILES notation for 2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide?

The canonical SMILES for 2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide is Cc1ccc(CN(CC[N+](C)(C)[O-])C(c2nc3sccc3c(=O)n2Cc2ccccc2)C(C)C)cc1.

What is the InChIKey of 2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide?

The InChIKey is BYEJVDJOVHWXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-21(2)26(31(16-17-33(4,5)35)19-24-13-11-22(3)12-14-24)27-30-28-25(15-18-36-28)29(34)32(27)20-23-9-7-6-8-10-23/h6-15,18,21,26H,16-17,19-20H2,1-5H3.

What are the key properties of 2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide?

2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide has a molecular weight of 504.70 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-benzyl-4-oxothieno[2,3-d]pyrimidin-2-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 10239231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).