N'-[(4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

C21H31N3SSi — CID 162494842

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

N'-[(4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 162494842) has the molecular formula C21H31N3SSi and a molecular weight of 385.65 g/mol. Its IUPAC name is N'-[(4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[(4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 162494842
• Molecular Formula: C21H31N3SSi
• Molecular Weight: 385.65 g/mol
• Exact Mass: 385.20
• IUPAC Name: N'-[(4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
• SMILES: [C-]#[N+]c1c(/N=C/N(C)C)sc2c1[C@@](C)(C#C[Si](C)(C)C(C)(C)C)CCC2
• InChI: InChI=1S/C21H31N3SSi/c1-20(2,3)26(8,9)14-13-21(4)12-10-11-16-17(21)18(22-5)19(25-16)23-15-24(6)7/h15H,10-12H2,1-4,6-9H3/b23-15+/t21-/m1/s1
• InChIKey: QVEQAYVSXCHVSV-CPOKCXMASA-N
• XLogP: 6.17
• TPSA: 19.96 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• 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)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[(4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (CID 162494842) is N'-[(4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

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

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

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

The InChIKey is QVEQAYVSXCHVSV-CPOKCXMASA-N. The full InChI is InChI=1S/C21H31N3SSi/c1-20(2,3)26(8,9)14-13-21(4)12-10-11-16-17(21)18(22-5)19(25-16)23-15-24(6)7/h15H,10-12H2,1-4,6-9H3/b23-15+/t21-/m1/s1.

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

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

Where does this data come from?

All data for N'-[(4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 162494842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).