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

C28H24F3NO5S — CID 25031723

IUPAC4-(carboxymethyl)-6-cyclohexyl-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/C28H24F3NO5S/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/h4,7-14,17H,1-3,5-6,15H2,(H,33,34)(H,35,36)
InChIKeyPYGUXDYENNQCHR-UHFFFAOYSA-N
MW543.56 g/mol
LogP7.77
Rot. Bonds7

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

4-(carboxymethyl)-6-cyclohexyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 25031723) has the molecular formula C28H24F3NO5S and a molecular weight of 543.56 g/mol. Its IUPAC name is 4-(carboxymethyl)-6-cyclohexyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(carboxymethyl)-6-cyclohexyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID25031723
Molecular FormulaC28H24F3NO5S
Molecular Weight543.56 g/mol
Exact Mass543.13
IUPAC Name4-(carboxymethyl)-6-cyclohexyl-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/C28H24F3NO5S/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/h4,7-14,17H,1-3,5-6,15H2,(H,33,34)(H,35,36)
InChIKeyPYGUXDYENNQCHR-UHFFFAOYSA-N
XLogP7.77
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethyl)-6-cyclohexyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 4-(carboxymethyl)-6-cyclohexyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 25031723) is 4-(carboxymethyl)-6-cyclohexyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(carboxymethyl)-6-cyclohexyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(carboxymethyl)-6-cyclohexyl-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-cyclohexyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is PYGUXDYENNQCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO5S/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/h4,7-14,17H,1-3,5-6,15H2,(H,33,34)(H,35,36).
What are the key properties of 4-(carboxymethyl)-6-cyclohexyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
4-(carboxymethyl)-6-cyclohexyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 543.56 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethyl)-6-cyclohexyl-5-[4-[3-(trifluoromethoxy)phenyl]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 25031723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).