tert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate

C23H24F4N4O4S2 — CID 67156440

IUPACtert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc3sc(S(=O)(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc23)CC1
InChIInChI=1S/C23H24F4N4O4S2/c1-22(2,3)35-21(32)31-8-6-30(7-9-31)20-17-13-19(36-18(17)4-5-28-20)37(33,34)29-16-11-14(23(25,26)27)10-15(24)12-16/h4-5,10-13,29H,6-9H2,1-3H3
InChIKeyKFAFHKJOMBVPJZ-UHFFFAOYSA-N
MW560.60 g/mol
LogP5.31
Rot. Bonds4

About tert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 67156440) has the molecular formula C23H24F4N4O4S2 and a molecular weight of 560.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID67156440
Molecular FormulaC23H24F4N4O4S2
Molecular Weight560.60 g/mol
Exact Mass560.12
IUPAC Nametert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc3sc(S(=O)(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc23)CC1
InChIInChI=1S/C23H24F4N4O4S2/c1-22(2,3)35-21(32)31-8-6-30(7-9-31)20-17-13-19(36-18(17)4-5-28-20)37(33,34)29-16-11-14(23(25,26)27)10-15(24)12-16/h4-5,10-13,29H,6-9H2,1-3H3
InChIKeyKFAFHKJOMBVPJZ-UHFFFAOYSA-N
XLogP5.31
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate (CID 67156440) is tert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccc3sc(S(=O)(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc23)CC1.
What is the InChIKey of tert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is KFAFHKJOMBVPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O4S2/c1-22(2,3)35-21(32)31-8-6-30(7-9-31)20-17-13-19(36-18(17)4-5-28-20)37(33,34)29-16-11-14(23(25,26)27)10-15(24)12-16/h4-5,10-13,29H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 560.60 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67156440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).