3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid

C31H23FN2O7S2 — CID 178064766

IUPAC3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1cccc(OCc2cccc(NS(=O)(=O)c3ccsc3C(=O)O)c2F)c1)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C31H23FN2O7S2/c32-28-22(3-1-6-26(28)34-43(39,40)27-15-16-42-29(27)31(37)38)18-41-25-5-2-4-23(17-25)33-30(36)21-9-7-19(8-10-21)20-11-13-24(35)14-12-20/h1-17,34-35H,18H2,(H,33,36)(H,37,38)
InChIKeyINSFJQCZKJOYDC-UHFFFAOYSA-N
MW618.66 g/mol
LogP6.59
Rot. Bonds10

About 3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid

3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 178064766) has the molecular formula C31H23FN2O7S2 and a molecular weight of 618.66 g/mol. Its IUPAC name is 3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid
PubChem CID178064766
Molecular FormulaC31H23FN2O7S2
Molecular Weight618.66 g/mol
Exact Mass618.09
IUPAC Name3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(Nc1cccc(OCc2cccc(NS(=O)(=O)c3ccsc3C(=O)O)c2F)c1)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C31H23FN2O7S2/c32-28-22(3-1-6-26(28)34-43(39,40)27-15-16-42-29(27)31(37)38)18-41-25-5-2-4-23(17-25)33-30(36)21-9-7-19(8-10-21)20-11-13-24(35)14-12-20/h1-17,34-35H,18H2,(H,33,36)(H,37,38)
InChIKeyINSFJQCZKJOYDC-UHFFFAOYSA-N
XLogP6.59
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid (CID 178064766) is 3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid is O=C(Nc1cccc(OCc2cccc(NS(=O)(=O)c3ccsc3C(=O)O)c2F)c1)c1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of 3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is INSFJQCZKJOYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O7S2/c32-28-22(3-1-6-26(28)34-43(39,40)27-15-16-42-29(27)31(37)38)18-41-25-5-2-4-23(17-25)33-30(36)21-9-7-19(8-10-21)20-11-13-24(35)14-12-20/h1-17,34-35H,18H2,(H,33,36)(H,37,38).
What are the key properties of 3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid?
3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 618.66 g/mol, XLogP of 6.59, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-3-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 178064766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).