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

C19H18F3NO3S — CID 122454229

IUPAC5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCC(C)CCn1c(-c2ccc(O)cc2C(F)(F)F)cc2sc(C(=O)O)cc21
InChIInChI=1S/C19H18F3NO3S/c1-10(2)5-6-23-14(8-16-15(23)9-17(27-16)18(25)26)12-4-3-11(24)7-13(12)19(20,21)22/h3-4,7-10,24H,5-6H2,1-2H3,(H,25,26)
InChIKeyYHQJWPDCSIMEEF-UHFFFAOYSA-N
MW397.42 g/mol
LogP5.84
Rot. Bonds5

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

5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 122454229) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID122454229
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCC(C)CCn1c(-c2ccc(O)cc2C(F)(F)F)cc2sc(C(=O)O)cc21
InChIInChI=1S/C19H18F3NO3S/c1-10(2)5-6-23-14(8-16-15(23)9-17(27-16)18(25)26)12-4-3-11(24)7-13(12)19(20,21)22/h3-4,7-10,24H,5-6H2,1-2H3,(H,25,26)
InChIKeyYHQJWPDCSIMEEF-UHFFFAOYSA-N
XLogP5.84
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.42
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 122454229) is 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid is CC(C)CCn1c(-c2ccc(O)cc2C(F)(F)F)cc2sc(C(=O)O)cc21.
What is the InChIKey of 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is YHQJWPDCSIMEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-10(2)5-6-23-14(8-16-15(23)9-17(27-16)18(25)26)12-4-3-11(24)7-13(12)19(20,21)22/h3-4,7-10,24H,5-6H2,1-2H3,(H,25,26).
What are the key properties of 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 397.42 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 122454229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).