N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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

C36H48N6S2Si — CID 163708936

About N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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

N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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 163708936) has the molecular formula C36H48N6S2Si and a molecular weight of 657.04 g/mol. Its IUPAC name is N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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.

Molecular Properties

• Compound Name: N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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: 163708936
• Molecular Formula: C36H48N6S2Si
• Molecular Weight: 657.04 g/mol
• Exact Mass: 656.32
• IUPAC Name: N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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
• SMILES: [C-]#[N+]c1c(N=CN(C)C)sc2c1[C@@](C)(C#C)CCC2.[C-]#[N+]c1c(N=CN(C)C)sc2c1[C@@](C)(C#C[Si](CC)(CC)CC)CCC2
• InChI: InChI=1S/C21H31N3SSi.C15H17N3S/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;1-6-15(2)9-7-8-11-12(15)13(16-3)14(19-11)17-10-18(4)5/h16H,8-13H2,1-4,6-7H3;1,10H,7-9H2,2,4-5H3/t21-;15-/m10/s1
• InChIKey: KHNAKNAUSKXZBR-SXRWISLGSA-N
• XLogP: 9.91
• TPSA: 39.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.04
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-ethynyl-3-isocyano-4-methyl-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?

The IUPAC name of N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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 (CID 163708936) is N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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.

What is the SMILES notation for N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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?

The canonical SMILES for N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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 is [C-]#[N+]c1c(N=CN(C)C)sc2c1[C@@](C)(C#C)CCC2.[C-]#[N+]c1c(N=CN(C)C)sc2c1[C@@](C)(C#C[Si](CC)(CC)CC)CCC2.

What is the InChIKey of N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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?

The InChIKey is KHNAKNAUSKXZBR-SXRWISLGSA-N. The full InChI is InChI=1S/C21H31N3SSi.C15H17N3S/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;1-6-15(2)9-7-8-11-12(15)13(16-3)14(19-11)17-10-18(4)5/h16H,8-13H2,1-4,6-7H3;1,10H,7-9H2,2,4-5H3/t21-;15-/m10/s1.

What are the key properties of N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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?

N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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 657.04 g/mol, XLogP of 9.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4R)-4-ethynyl-3-isocyano-4-methyl-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 is sourced from PubChem (CID 163708936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).