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

C16H12F3NO4S — CID 122454236

IUPAC4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(cc(-c3ccc(O)cc3C(F)(F)F)n2CCO)s1
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)10-5-8(22)1-2-9(10)11-6-13-12(20(11)3-4-21)7-14(25-13)15(23)24/h1-2,5-7,21-22H,3-4H2,(H,23,24)
InChIKeyQQQKGYHREMAWBZ-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.78
Rot. Bonds4

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

4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 122454236) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID122454236
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Name4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc2c(cc(-c3ccc(O)cc3C(F)(F)F)n2CCO)s1
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)10-5-8(22)1-2-9(10)11-6-13-12(20(11)3-4-21)7-14(25-13)15(23)24/h1-2,5-7,21-22H,3-4H2,(H,23,24)
InChIKeyQQQKGYHREMAWBZ-UHFFFAOYSA-N
XLogP3.78
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 122454236) is 4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)c1cc2c(cc(-c3ccc(O)cc3C(F)(F)F)n2CCO)s1.
What is the InChIKey of 4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is QQQKGYHREMAWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c17-16(18,19)10-5-8(22)1-2-9(10)11-6-13-12(20(11)3-4-21)7-14(25-13)15(23)24/h1-2,5-7,21-22H,3-4H2,(H,23,24).
What are the key properties of 4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 371.34 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 122454236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).