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

C16H25FN2O4S2 — CID 146570686

IUPACtert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)NS(=O)(=O)c1sc2c(c1F)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H25FN2O4S2/c1-15(2,3)18-25(21,22)13-12(17)10-9-19(8-7-11(10)24-13)14(20)23-16(4,5)6/h18H,7-9H2,1-6H3
InChIKeySEHCYDAHSJYPFT-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.26
Rot. Bonds2

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

tert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 146570686) has the molecular formula C16H25FN2O4S2 and a molecular weight of 392.52 g/mol. Its IUPAC name is tert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID146570686
Molecular FormulaC16H25FN2O4S2
Molecular Weight392.52 g/mol
Exact Mass392.12
IUPAC Nametert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)NS(=O)(=O)c1sc2c(c1F)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H25FN2O4S2/c1-15(2,3)18-25(21,22)13-12(17)10-9-19(8-7-11(10)24-13)14(20)23-16(4,5)6/h18H,7-9H2,1-6H3
InChIKeySEHCYDAHSJYPFT-UHFFFAOYSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 146570686) is tert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)NS(=O)(=O)c1sc2c(c1F)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is SEHCYDAHSJYPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O4S2/c1-15(2,3)18-25(21,22)13-12(17)10-9-19(8-7-11(10)24-13)14(20)23-16(4,5)6/h18H,7-9H2,1-6H3.
What are the key properties of tert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 392.52 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 146570686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).