3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid

C19H10F5NO7S — CID 165401918

IUPAC3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1c(F)cc(-c2c(O)cc(O)c(OC(F)(F)F)c2O)cc1F)c1ccsc1C(=O)O
InChIInChI=1S/C19H10F5NO7S/c20-8-3-6(12-10(26)5-11(27)15(14(12)28)32-19(22,23)24)4-9(21)13(8)25-17(29)7-1-2-33-16(7)18(30)31/h1-5,26-28H,(H,25,29)(H,30,31)
InChIKeyZYRWQUMTVRRGNF-UHFFFAOYSA-N
MW491.35 g/mol
LogP4.66
Rot. Bonds5

About 3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid

3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 165401918) has the molecular formula C19H10F5NO7S and a molecular weight of 491.35 g/mol. Its IUPAC name is 3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
PubChem CID165401918
Molecular FormulaC19H10F5NO7S
Molecular Weight491.35 g/mol
Exact Mass491.01
IUPAC Name3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1c(F)cc(-c2c(O)cc(O)c(OC(F)(F)F)c2O)cc1F)c1ccsc1C(=O)O
InChIInChI=1S/C19H10F5NO7S/c20-8-3-6(12-10(26)5-11(27)15(14(12)28)32-19(22,23)24)4-9(21)13(8)25-17(29)7-1-2-33-16(7)18(30)31/h1-5,26-28H,(H,25,29)(H,30,31)
InChIKeyZYRWQUMTVRRGNF-UHFFFAOYSA-N
XLogP4.66
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid (CID 165401918) is 3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid is O=C(Nc1c(F)cc(-c2c(O)cc(O)c(OC(F)(F)F)c2O)cc1F)c1ccsc1C(=O)O.
What is the InChIKey of 3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is ZYRWQUMTVRRGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F5NO7S/c20-8-3-6(12-10(26)5-11(27)15(14(12)28)32-19(22,23)24)4-9(21)13(8)25-17(29)7-1-2-33-16(7)18(30)31/h1-5,26-28H,(H,25,29)(H,30,31).
What are the key properties of 3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid?
3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 491.35 g/mol, XLogP of 4.66, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-difluoro-4-[2,4,6-trihydroxy-3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 165401918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).