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

C20H22F3NO3S — CID 145137115

IUPAC4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane
SMILESCC.CCCCn1c(-c2ccc(O)cc2C(F)(F)F)cc2sc(C(=O)O)cc21
InChIInChI=1S/C18H16F3NO3S.C2H6/c1-2-3-6-22-13(8-15-14(22)9-16(26-15)17(24)25)11-5-4-10(23)7-12(11)18(19,20)21;1-2/h4-5,7-9,23H,2-3,6H2,1H3,(H,24,25);1-2H3
InChIKeyMJGXKPPPSABOCM-UHFFFAOYSA-N
MW413.46 g/mol
LogP6.62
Rot. Bonds5

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

4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane (PubChem CID 145137115) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane
PubChem CID145137115
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane
SMILESCC.CCCCn1c(-c2ccc(O)cc2C(F)(F)F)cc2sc(C(=O)O)cc21
InChIInChI=1S/C18H16F3NO3S.C2H6/c1-2-3-6-22-13(8-15-14(22)9-16(26-15)17(24)25)11-5-4-10(23)7-12(11)18(19,20)21;1-2/h4-5,7-9,23H,2-3,6H2,1H3,(H,24,25);1-2H3
InChIKeyMJGXKPPPSABOCM-UHFFFAOYSA-N
XLogP6.62
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane?
The IUPAC name of 4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane (CID 145137115) is 4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane.
What is the SMILES notation for 4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane?
The canonical SMILES for 4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane is CC.CCCCn1c(-c2ccc(O)cc2C(F)(F)F)cc2sc(C(=O)O)cc21.
What is the InChIKey of 4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane?
The InChIKey is MJGXKPPPSABOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3S.C2H6/c1-2-3-6-22-13(8-15-14(22)9-16(26-15)17(24)25)11-5-4-10(23)7-12(11)18(19,20)21;1-2/h4-5,7-9,23H,2-3,6H2,1H3,(H,24,25);1-2H3.
What are the key properties of 4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane?
4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane has a molecular weight of 413.46 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-[4-hydroxy-2-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;ethane is sourced from PubChem (CID 145137115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).