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

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

tert-butyl (4S)-2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 167348280) has the molecular formula C19H33F2N3O3S2Si and a molecular weight of 481.71 g/mol. Its IUPAC name is tert-butyl (4S)-2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name	tert-butyl (4S)-2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID	167348280
Molecular Formula	C19H33F2N3O3S2Si
Molecular Weight	481.71 g/mol
Exact Mass	481.17
IUPAC Name	tert-butyl (4S)-2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILES	CC(C)(C)OC(=O)N1CCc2sc(S(N)(=O)=N[Si](C)(C)C(C)(C)C)cc2[C@H]1C(F)F
InChI	InChI=1S/C19H33F2N3O3S2Si/c1-18(2,3)27-17(25)24-10-9-13-12(15(24)16(20)21)11-14(28-13)29(22,26)23-30(7,8)19(4,5)6/h11,15-16H,9-10H2,1-8H3,(H2,22,23,26)/t15-,29?/m0/s1
InChIKey	ZWIBNJZPPPXZFW-AYBWSJBYSA-N
XLogP	5.55
TPSA	84.99 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl (4S)-2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 167348280) is tert-butyl (4S)-2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl (4S)-2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl (4S)-2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-(difluoromethyl)-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)cc2[C@H]1C(F)F.

What is the InChIKey of tert-butyl (4S)-2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?

The InChIKey is ZWIBNJZPPPXZFW-AYBWSJBYSA-N. The full InChI is InChI=1S/C19H33F2N3O3S2Si/c1-18(2,3)27-17(25)24-10-9-13-12(15(24)16(20)21)11-14(28-13)29(22,26)23-30(7,8)19(4,5)6/h11,15-16H,9-10H2,1-8H3,(H2,22,23,26)/t15-,29?/m0/s1.

What are the key properties of tert-butyl (4S)-2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?

tert-butyl (4S)-2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 481.71 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 167348280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).