tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate

C36H55N3O6SSi2 — CID 131727416

About tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate

tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate (PubChem CID 131727416) has the molecular formula C36H55N3O6SSi2 and a molecular weight of 714.09 g/mol. Its IUPAC name is tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate
• PubChem CID: 131727416
• Molecular Formula: C36H55N3O6SSi2
• Molecular Weight: 714.09 g/mol
• Exact Mass: 713.34
• IUPAC Name: tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1nc(-c2cc3ccc(O[Si](C)(C)C(C)(C)C)cc3n2C(=O)OC(C)(C)C)c2sc(C(C)(C)O[SiH2]C(C)(C)C)cc21
• InChI: InChI=1S/C36H55N3O6SSi2/c1-32(2,3)42-30(40)38-24-20-23(44-48(15,16)35(10,11)12)18-17-22(24)19-25(38)28-29-26(39(37-28)31(41)43-33(4,5)6)21-27(46-29)36(13,14)45-47-34(7,8)9/h17-21H,47H2,1-16H3
• InChIKey: CRKKZIHDWPTDIR-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 93.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.09
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate (CID 131727416) is tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2cc3ccc(O[Si](C)(C)C(C)(C)C)cc3n2C(=O)OC(C)(C)C)c2sc(C(C)(C)O[SiH2]C(C)(C)C)cc21.

What is the InChIKey of tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate?

The InChIKey is CRKKZIHDWPTDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N3O6SSi2/c1-32(2,3)42-30(40)38-24-20-23(44-48(15,16)35(10,11)12)18-17-22(24)19-25(38)28-29-26(39(37-28)31(41)43-33(4,5)6)21-27(46-29)36(13,14)45-47-34(7,8)9/h17-21H,47H2,1-16H3.

What are the key properties of tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate?

tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate has a molecular weight of 714.09 g/mol, XLogP of 10.22, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(2-tert-butylsilyloxypropan-2-yl)thieno[3,2-c]pyrazole-1-carboxylate is sourced from PubChem (CID 131727416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).