[2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate

C31H37N5O5S2Si — CID 169159833

IUPAC[2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate
SMILESCNc1cnc(C#C/C=C/c2nc3ccc(OCC(COS(=O)(=O)c4ccc(C)cc4)O[Si](C)(C)C(C)(C)C)nc3s2)cn1
InChIInChI=1S/C31H37N5O5S2Si/c1-22-12-14-25(15-13-22)43(37,38)40-21-24(41-44(6,7)31(2,3)4)20-39-28-17-16-26-30(36-28)42-29(35-26)11-9-8-10-23-18-34-27(32-5)19-33-23/h9,11-19,24H,20-21H2,1-7H3,(H,32,34)/b11-9+
InChIKeyGCDWLGJDPGONPP-PKNBQFBNSA-N
MW651.89 g/mol
LogP6.07
Rot. Bonds11

About [2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate

[2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate (PubChem CID 169159833) has the molecular formula C31H37N5O5S2Si and a molecular weight of 651.89 g/mol. Its IUPAC name is [2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate
PubChem CID169159833
Molecular FormulaC31H37N5O5S2Si
Molecular Weight651.89 g/mol
Exact Mass651.20
IUPAC Name[2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate
SMILESCNc1cnc(C#C/C=C/c2nc3ccc(OCC(COS(=O)(=O)c4ccc(C)cc4)O[Si](C)(C)C(C)(C)C)nc3s2)cn1
InChIInChI=1S/C31H37N5O5S2Si/c1-22-12-14-25(15-13-22)43(37,38)40-21-24(41-44(6,7)31(2,3)4)20-39-28-17-16-26-30(36-28)42-29(35-26)11-9-8-10-23-18-34-27(32-5)19-33-23/h9,11-19,24H,20-21H2,1-7H3,(H,32,34)/b11-9+
InChIKeyGCDWLGJDPGONPP-PKNBQFBNSA-N
XLogP6.07
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.89
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate (CID 169159833) is [2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate is CNc1cnc(C#C/C=C/c2nc3ccc(OCC(COS(=O)(=O)c4ccc(C)cc4)O[Si](C)(C)C(C)(C)C)nc3s2)cn1.
What is the InChIKey of [2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate?
The InChIKey is GCDWLGJDPGONPP-PKNBQFBNSA-N. The full InChI is InChI=1S/C31H37N5O5S2Si/c1-22-12-14-25(15-13-22)43(37,38)40-21-24(41-44(6,7)31(2,3)4)20-39-28-17-16-26-30(36-28)42-29(35-26)11-9-8-10-23-18-34-27(32-5)19-33-23/h9,11-19,24H,20-21H2,1-7H3,(H,32,34)/b11-9+.
What are the key properties of [2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate?
[2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate has a molecular weight of 651.89 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[tert-butyl(dimethyl)silyl]oxy-3-[[2-[(E)-4-[5-(methylamino)pyrazin-2-yl]but-1-en-3-ynyl]-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 169159833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).