N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide

C23H16F4N2O4S2 — CID 56943432

IUPACN-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(OCC(F)(F)F)c(F)c2)cc1)c1cc2ccncc2s1
InChIInChI=1S/C23H16F4N2O4S2/c24-18-10-17(5-6-19(18)33-13-23(25,26)27)35(31,32)16-3-1-14(2-4-16)11-29-22(30)20-9-15-7-8-28-12-21(15)34-20/h1-10,12H,11,13H2,(H,29,30)
InChIKeyJTUDEMUUEPOYBH-UHFFFAOYSA-N
MW524.52 g/mol
LogP5.14
Rot. Bonds7

About N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide

N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 56943432) has the molecular formula C23H16F4N2O4S2 and a molecular weight of 524.52 g/mol. Its IUPAC name is N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID56943432
Molecular FormulaC23H16F4N2O4S2
Molecular Weight524.52 g/mol
Exact Mass524.05
IUPAC NameN-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(OCC(F)(F)F)c(F)c2)cc1)c1cc2ccncc2s1
InChIInChI=1S/C23H16F4N2O4S2/c24-18-10-17(5-6-19(18)33-13-23(25,26)27)35(31,32)16-3-1-14(2-4-16)11-29-22(30)20-9-15-7-8-28-12-21(15)34-20/h1-10,12H,11,13H2,(H,29,30)
InChIKeyJTUDEMUUEPOYBH-UHFFFAOYSA-N
XLogP5.14
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide (CID 56943432) is N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccc(OCC(F)(F)F)c(F)c2)cc1)c1cc2ccncc2s1.
What is the InChIKey of N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is JTUDEMUUEPOYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O4S2/c24-18-10-17(5-6-19(18)33-13-23(25,26)27)35(31,32)16-3-1-14(2-4-16)11-29-22(30)20-9-15-7-8-28-12-21(15)34-20/h1-10,12H,11,13H2,(H,29,30).
What are the key properties of N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 524.52 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 56943432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).