4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid

C21H13F3N2O5S — CID 122454340

IUPAC4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESNC(=O)c1ccc(-n2c(-c3ccc(O)cc3C(F)(F)F)cc3sc(C(=O)O)cc32)cc1O
InChIInChI=1S/C21H13F3N2O5S/c22-21(23,24)13-6-10(27)2-4-11(13)14-7-17-15(8-18(32-17)20(30)31)26(14)9-1-3-12(19(25)29)16(28)5-9/h1-8,27-28H,(H2,25,29)(H,30,31)
InChIKeyOGHPNBYMFOZSHA-UHFFFAOYSA-N
MW462.41 g/mol
LogP4.59
Rot. Bonds4

About 4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid

4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 122454340) has the molecular formula C21H13F3N2O5S and a molecular weight of 462.41 g/mol. Its IUPAC name is 4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID122454340
Molecular FormulaC21H13F3N2O5S
Molecular Weight462.41 g/mol
Exact Mass462.05
IUPAC Name4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESNC(=O)c1ccc(-n2c(-c3ccc(O)cc3C(F)(F)F)cc3sc(C(=O)O)cc32)cc1O
InChIInChI=1S/C21H13F3N2O5S/c22-21(23,24)13-6-10(27)2-4-11(13)14-7-17-15(8-18(32-17)20(30)31)26(14)9-1-3-12(19(25)29)16(28)5-9/h1-8,27-28H,(H2,25,29)(H,30,31)
InChIKeyOGHPNBYMFOZSHA-UHFFFAOYSA-N
XLogP4.59
TPSA125.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 122454340) is 4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid is NC(=O)c1ccc(-n2c(-c3ccc(O)cc3C(F)(F)F)cc3sc(C(=O)O)cc32)cc1O.
What is the InChIKey of 4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is OGHPNBYMFOZSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O5S/c22-21(23,24)13-6-10(27)2-4-11(13)14-7-17-15(8-18(32-17)20(30)31)26(14)9-1-3-12(19(25)29)16(28)5-9/h1-8,27-28H,(H2,25,29)(H,30,31).
What are the key properties of 4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 462.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoyl-3-hydroxyphenyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 122454340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).