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

C13H18F2N2O4S2 — CID 146570902

IUPACtert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(S(N)(=O)=O)cc2C1C(F)F
InChIInChI=1S/C13H18F2N2O4S2/c1-13(2,3)21-12(18)17-5-4-8-7(10(17)11(14)15)6-9(22-8)23(16,19)20/h6,10-11H,4-5H2,1-3H3,(H2,16,19,20)
InChIKeyGTVXMOJSSLBSST-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.49
Rot. Bonds2

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

tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 146570902) has the molecular formula C13H18F2N2O4S2 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID146570902
Molecular FormulaC13H18F2N2O4S2
Molecular Weight368.43 g/mol
Exact Mass368.07
IUPAC Nametert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(S(N)(=O)=O)cc2C1C(F)F
InChIInChI=1S/C13H18F2N2O4S2/c1-13(2,3)21-12(18)17-5-4-8-7(10(17)11(14)15)6-9(22-8)23(16,19)20/h6,10-11H,4-5H2,1-3H3,(H2,16,19,20)
InChIKeyGTVXMOJSSLBSST-UHFFFAOYSA-N
XLogP2.49
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(difluoromethyl)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175848311
tert-butyl 4-tert-butyl-2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 137412370
tert-butyl 2-formyl-4-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 137412247
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466164
dipropan-2-yl 2-[(1R)-6,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
CID 58402671
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
dipropan-2-yl 2-[7-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanedioate
CID 12000035
tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175848303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 146570902) is tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(S(N)(=O)=O)cc2C1C(F)F.
What is the InChIKey of tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is GTVXMOJSSLBSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O4S2/c1-13(2,3)21-12(18)17-5-4-8-7(10(17)11(14)15)6-9(22-8)23(16,19)20/h6,10-11H,4-5H2,1-3H3,(H2,16,19,20).
What are the key properties of tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 146570902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).