N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

C21H31N3SSi — CID 163632055

About N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 163632055) has the molecular formula C21H31N3SSi and a molecular weight of 385.65 g/mol. Its IUPAC name is N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 163632055
• Molecular Formula: C21H31N3SSi
• Molecular Weight: 385.65 g/mol
• Exact Mass: 385.20
• IUPAC Name: N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
• SMILES: [C-]#[N+]c1c(N=CN(C)C)sc2c1[C@@](C)(C#C[Si](CC)(CC)CC)CCC2
• InChI: InChI=1S/C21H31N3SSi/c1-8-26(9-2,10-3)15-14-21(4)13-11-12-17-18(21)19(22-5)20(25-17)23-16-24(6)7/h16H,8-13H2,1-4,6-7H3/t21-/m1/s1
• InChIKey: ZAUQSDJMDYJCPY-OAQYLSRUSA-N
• XLogP: 6.17
• TPSA: 19.96 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.65
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (CID 163632055) is N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is [C-]#[N+]c1c(N=CN(C)C)sc2c1[C@@](C)(C#C[Si](CC)(CC)CC)CCC2.

What is the InChIKey of N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

The InChIKey is ZAUQSDJMDYJCPY-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H31N3SSi/c1-8-26(9-2,10-3)15-14-21(4)13-11-12-17-18(21)19(22-5)20(25-17)23-16-24(6)7/h16H,8-13H2,1-4,6-7H3/t21-/m1/s1.

What are the key properties of N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 385.65 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4R)-3-isocyano-4-methyl-4-(2-triethylsilylethynyl)-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 163632055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).