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

C18H26N2SSi — CID 162494872

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

(4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine (PubChem CID 162494872) has the molecular formula C18H26N2SSi and a molecular weight of 330.57 g/mol. Its IUPAC name is (4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine.

Molecular Properties

• Compound Name: (4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine
• PubChem CID: 162494872
• Molecular Formula: C18H26N2SSi
• Molecular Weight: 330.57 g/mol
• Exact Mass: 330.16
• IUPAC Name: (4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine
• SMILES: [C-]#[N+]c1c(N)sc2c1[C@@](C)(C#C[Si](C)(C)C(C)(C)C)CCC2
• InChI: InChI=1S/C18H26N2SSi/c1-17(2,3)22(6,7)12-11-18(4)10-8-9-13-14(18)15(20-5)16(19)21-13/h8-10,19H2,1-4,6-7H3/t18-/m1/s1
• InChIKey: WNJAHQLJIJPLNA-GOSISDBHSA-N
• XLogP: 5.53
• TPSA: 30.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine?

The IUPAC name of (4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine (CID 162494872) is (4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine.

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

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

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

The InChIKey is WNJAHQLJIJPLNA-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26N2SSi/c1-17(2,3)22(6,7)12-11-18(4)10-8-9-13-14(18)15(20-5)16(19)21-13/h8-10,19H2,1-4,6-7H3/t18-/m1/s1.

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

(4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine has a molecular weight of 330.57 g/mol, XLogP of 5.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[2-[tert-butyl(dimethyl)silyl]ethynyl]-3-isocyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-amine is sourced from PubChem (CID 162494872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).