methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate

C16H11BrF3NO2S — CID 58297673

IUPACmethyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2scc(Br)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11BrF3NO2S/c1-23-15(22)12-6-13-14(11(17)8-24-13)21(12)7-9-2-4-10(5-3-9)16(18,19)20/h2-6,8H,7H2,1H3
InChIKeyINDJZYGAXVXCEU-UHFFFAOYSA-N
MW418.23 g/mol
LogP5.32
Rot. Bonds3

About methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate

methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 58297673) has the molecular formula C16H11BrF3NO2S and a molecular weight of 418.23 g/mol. Its IUPAC name is methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID58297673
Molecular FormulaC16H11BrF3NO2S
Molecular Weight418.23 g/mol
Exact Mass416.96
IUPAC Namemethyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2scc(Br)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11BrF3NO2S/c1-23-15(22)12-6-13-14(11(17)8-24-13)21(12)7-9-2-4-10(5-3-9)16(18,19)20/h2-6,8H,7H2,1H3
InChIKeyINDJZYGAXVXCEU-UHFFFAOYSA-N
XLogP5.32
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.23
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 58297673) is methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2scc(Br)c2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is INDJZYGAXVXCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NO2S/c1-23-15(22)12-6-13-14(11(17)8-24-13)21(12)7-9-2-4-10(5-3-9)16(18,19)20/h2-6,8H,7H2,1H3.
What are the key properties of methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate?
methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 418.23 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 58297673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).