4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid

C28H18F3NO5S — CID 69225335

IUPAC4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)Cn1c(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)c(-c2ccccc2)c2sc(C(=O)O)cc21
InChIInChI=1S/C28H18F3NO5S/c29-28(30,31)37-20-8-4-7-19(13-20)16-9-11-18(12-10-16)25-24(17-5-2-1-3-6-17)26-21(32(25)15-23(33)34)14-22(38-26)27(35)36/h1-14H,15H2,(H,33,34)(H,35,36)
InChIKeyWBHRKLGYZMLCJW-UHFFFAOYSA-N
MW537.52 g/mol
LogP7.39
Rot. Bonds7

About 4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid

4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 69225335) has the molecular formula C28H18F3NO5S and a molecular weight of 537.52 g/mol. Its IUPAC name is 4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID69225335
Molecular FormulaC28H18F3NO5S
Molecular Weight537.52 g/mol
Exact Mass537.09
IUPAC Name4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(O)Cn1c(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)c(-c2ccccc2)c2sc(C(=O)O)cc21
InChIInChI=1S/C28H18F3NO5S/c29-28(30,31)37-20-8-4-7-19(13-20)16-9-11-18(12-10-16)25-24(17-5-2-1-3-6-17)26-21(32(25)15-23(33)34)14-22(38-26)27(35)36/h1-14H,15H2,(H,33,34)(H,35,36)
InChIKeyWBHRKLGYZMLCJW-UHFFFAOYSA-N
XLogP7.39
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 69225335) is 4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(O)Cn1c(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)c(-c2ccccc2)c2sc(C(=O)O)cc21.
What is the InChIKey of 4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is WBHRKLGYZMLCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3NO5S/c29-28(30,31)37-20-8-4-7-19(13-20)16-9-11-18(12-10-16)25-24(17-5-2-1-3-6-17)26-21(32(25)15-23(33)34)14-22(38-26)27(35)36/h1-14H,15H2,(H,33,34)(H,35,36).
What are the key properties of 4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 537.52 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethyl)-6-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69225335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).