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

C22H17F3N2O4S — CID 122454265

IUPAC5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(cc(-c3ccc(O)cc3C(F)(F)F)n2CCCOc2cccnc2)s1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)16-9-13(28)4-5-15(16)17-10-19-18(11-20(32-19)21(29)30)27(17)7-2-8-31-14-3-1-6-26-12-14/h1,3-6,9-12,28H,2,7-8H2,(H,29,30)
InChIKeyNIWBFEBXPDJBEF-UHFFFAOYSA-N
MW462.45 g/mol
LogP5.66
Rot. Bonds7

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

5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 122454265) has the molecular formula C22H17F3N2O4S and a molecular weight of 462.45 g/mol. Its IUPAC name is 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID122454265
Molecular FormulaC22H17F3N2O4S
Molecular Weight462.45 g/mol
Exact Mass462.09
IUPAC Name5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(cc(-c3ccc(O)cc3C(F)(F)F)n2CCCOc2cccnc2)s1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)16-9-13(28)4-5-15(16)17-10-19-18(11-20(32-19)21(29)30)27(17)7-2-8-31-14-3-1-6-26-12-14/h1,3-6,9-12,28H,2,7-8H2,(H,29,30)
InChIKeyNIWBFEBXPDJBEF-UHFFFAOYSA-N
XLogP5.66
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 122454265) is 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(cc(-c3ccc(O)cc3C(F)(F)F)n2CCCOc2cccnc2)s1.
What is the InChIKey of 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is NIWBFEBXPDJBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4S/c23-22(24,25)16-9-13(28)4-5-15(16)17-10-19-18(11-20(32-19)21(29)30)27(17)7-2-8-31-14-3-1-6-26-12-14/h1,3-6,9-12,28H,2,7-8H2,(H,29,30).
What are the key properties of 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 462.45 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-pyridin-3-yloxypropyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 122454265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).