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

C18H32FN3O3S2Si — CID 167348278

IUPACtert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILES[H]N=S(=O)(N[Si](C)(C)C(C)(C)C)c1sc2c(c1F)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H32FN3O3S2Si/c1-17(2,3)25-16(23)22-10-9-13-12(11-22)14(19)15(26-13)27(20,24)21-28(7,8)18(4,5)6/h9-11H2,1-8H3,(H2,20,21,24)
InChIKeyOTSHYCDJSHSXSV-UHFFFAOYSA-N
MW449.69 g/mol
LogP5.10
Rot. Bonds3

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

tert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 167348278) has the molecular formula C18H32FN3O3S2Si and a molecular weight of 449.69 g/mol. Its IUPAC name is tert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID167348278
Molecular FormulaC18H32FN3O3S2Si
Molecular Weight449.69 g/mol
Exact Mass449.16
IUPAC Nametert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILES[H]N=S(=O)(N[Si](C)(C)C(C)(C)C)c1sc2c(c1F)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H32FN3O3S2Si/c1-17(2,3)25-16(23)22-10-9-13-12(11-22)14(19)15(26-13)27(20,24)21-28(7,8)18(4,5)6/h9-11H2,1-8H3,(H2,20,21,24)
InChIKeyOTSHYCDJSHSXSV-UHFFFAOYSA-N
XLogP5.10
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.69
LogP ≤ 55.10
H-Bond Donors ≤ 52
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-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 167348278) is tert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is [H]N=S(=O)(N[Si](C)(C)C(C)(C)C)c1sc2c(c1F)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is OTSHYCDJSHSXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32FN3O3S2Si/c1-17(2,3)25-16(23)22-10-9-13-12(11-22)14(19)15(26-13)27(20,24)21-28(7,8)18(4,5)6/h9-11H2,1-8H3,(H2,20,21,24).
What are the key properties of tert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 449.69 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 167348278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).