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

C20H20F3NO3S — CID 122454348

IUPAC5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2cc3sc(C(=O)O)cc3n2CCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO3S/c1-11(2)6-7-24-15(9-17-16(24)10-18(28-17)19(25)26)13-5-4-12(27-3)8-14(13)20(21,22)23/h4-5,8-11H,6-7H2,1-3H3,(H,25,26)
InChIKeyOTHXBMKXADUABH-UHFFFAOYSA-N
MW411.45 g/mol
LogP6.14
Rot. Bonds6

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

5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 122454348) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID122454348
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2cc3sc(C(=O)O)cc3n2CCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO3S/c1-11(2)6-7-24-15(9-17-16(24)10-18(28-17)19(25)26)13-5-4-12(27-3)8-14(13)20(21,22)23/h4-5,8-11H,6-7H2,1-3H3,(H,25,26)
InChIKeyOTHXBMKXADUABH-UHFFFAOYSA-N
XLogP6.14
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 122454348) is 5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid is COc1ccc(-c2cc3sc(C(=O)O)cc3n2CCC(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is OTHXBMKXADUABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c1-11(2)6-7-24-15(9-17-16(24)10-18(28-17)19(25)26)13-5-4-12(27-3)8-14(13)20(21,22)23/h4-5,8-11H,6-7H2,1-3H3,(H,25,26).
What are the key properties of 5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 411.45 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-2-(trifluoromethyl)phenyl]-4-(3-methylbutyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 122454348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).