tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C18H33N3O3S2Si — CID 167348248

IUPACtert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(S(N)(=O)=N[Si](C)(C)C(C)(C)C)cc2C1
InChIInChI=1S/C18H33N3O3S2Si/c1-17(2,3)24-16(22)21-10-9-14-13(12-21)11-15(25-14)26(19,23)20-27(7,8)18(4,5)6/h11H,9-10,12H2,1-8H3,(H2,19,20,23)
InChIKeyFDHSAKKWDVPNER-UHFFFAOYSA-N
MW431.70 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 167348248) has the molecular formula C18H33N3O3S2Si and a molecular weight of 431.70 g/mol. Its IUPAC name is tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID167348248
Molecular FormulaC18H33N3O3S2Si
Molecular Weight431.70 g/mol
Exact Mass431.17
IUPAC Nametert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(S(N)(=O)=N[Si](C)(C)C(C)(C)C)cc2C1
InChIInChI=1S/C18H33N3O3S2Si/c1-17(2,3)24-16(22)21-10-9-14-13(12-21)11-15(25-14)26(19,23)20-27(7,8)18(4,5)6/h11H,9-10,12H2,1-8H3,(H2,19,20,23)
InChIKeyFDHSAKKWDVPNER-UHFFFAOYSA-N
XLogP4.75
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.70
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 167348248) is tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(S(N)(=O)=N[Si](C)(C)C(C)(C)C)cc2C1.
What is the InChIKey of tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is FDHSAKKWDVPNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3S2Si/c1-17(2,3)24-16(22)21-10-9-14-13(12-21)11-15(25-14)26(19,23)20-27(7,8)18(4,5)6/h11H,9-10,12H2,1-8H3,(H2,19,20,23).
What are the key properties of tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 431.70 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 167348248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).