2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid

C14H7BrF3NO2S — CID 138490693

IUPAC2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid
SMILESO=C(O)c1[nH]c2sc(Br)cc2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H7BrF3NO2S/c15-9-5-7-10(11(13(20)21)19-12(7)22-9)6-3-1-2-4-8(6)14(16,17)18/h1-5,19H,(H,20,21)
InChIKeyFCDPLARDTPNWNZ-UHFFFAOYSA-N
MW390.18 g/mol
LogP5.38
Rot. Bonds2

About 2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid

2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid (PubChem CID 138490693) has the molecular formula C14H7BrF3NO2S and a molecular weight of 390.18 g/mol. Its IUPAC name is 2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid
PubChem CID138490693
Molecular FormulaC14H7BrF3NO2S
Molecular Weight390.18 g/mol
Exact Mass388.93
IUPAC Name2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid
SMILESO=C(O)c1[nH]c2sc(Br)cc2c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H7BrF3NO2S/c15-9-5-7-10(11(13(20)21)19-12(7)22-9)6-3-1-2-4-8(6)14(16,17)18/h1-5,19H,(H,20,21)
InChIKeyFCDPLARDTPNWNZ-UHFFFAOYSA-N
XLogP5.38
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.18
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid?
The IUPAC name of 2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid (CID 138490693) is 2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid is O=C(O)c1[nH]c2sc(Br)cc2c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid?
The InChIKey is FCDPLARDTPNWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF3NO2S/c15-9-5-7-10(11(13(20)21)19-12(7)22-9)6-3-1-2-4-8(6)14(16,17)18/h1-5,19H,(H,20,21).
What are the key properties of 2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid?
2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid has a molecular weight of 390.18 g/mol, XLogP of 5.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(trifluoromethyl)phenyl]-6H-thieno[2,3-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 138490693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).