6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid

C21H20F3NO3S — CID 122454183

IUPAC6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCn1c(-c2ccc(O)cc2C(F)(F)F)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C21H20F3NO3S/c1-25-15-10-16(20(27)28)29-19(15)17(11-5-3-2-4-6-11)18(25)13-8-7-12(26)9-14(13)21(22,23)24/h7-11,26H,2-6H2,1H3,(H,27,28)
InChIKeyBHJLNBJTSJOZTL-UHFFFAOYSA-N
MW423.46 g/mol
LogP6.38
Rot. Bonds3

About 6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 122454183) has the molecular formula C21H20F3NO3S and a molecular weight of 423.46 g/mol. Its IUPAC name is 6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID122454183
Molecular FormulaC21H20F3NO3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC Name6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCn1c(-c2ccc(O)cc2C(F)(F)F)c(C2CCCCC2)c2sc(C(=O)O)cc21
InChIInChI=1S/C21H20F3NO3S/c1-25-15-10-16(20(27)28)29-19(15)17(11-5-3-2-4-6-11)18(25)13-8-7-12(26)9-14(13)21(22,23)24/h7-11,26H,2-6H2,1H3,(H,27,28)
InChIKeyBHJLNBJTSJOZTL-UHFFFAOYSA-N
XLogP6.38
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 122454183) is 6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid is Cn1c(-c2ccc(O)cc2C(F)(F)F)c(C2CCCCC2)c2sc(C(=O)O)cc21.
What is the InChIKey of 6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is BHJLNBJTSJOZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3S/c1-25-15-10-16(20(27)28)29-19(15)17(11-5-3-2-4-6-11)18(25)13-8-7-12(26)9-14(13)21(22,23)24/h7-11,26H,2-6H2,1H3,(H,27,28).
What are the key properties of 6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 423.46 g/mol, XLogP of 6.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-4-methylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 122454183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).