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

C18H16F3NO2S — CID 16741662

IUPACtert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2sccc21
InChIInChI=1S/C18H16F3NO2S/c1-17(2,3)24-16(23)22-13-8-9-25-15(13)10-14(22)11-4-6-12(7-5-11)18(19,20)21/h4-10H,1-3H3
InChIKeyQEKHYTIUSQAVSN-UHFFFAOYSA-N
MW367.39 g/mol
LogP6.17
Rot. Bonds1

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

tert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate (PubChem CID 16741662) has the molecular formula C18H16F3NO2S and a molecular weight of 367.39 g/mol. Its IUPAC name is tert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate
PubChem CID16741662
Molecular FormulaC18H16F3NO2S
Molecular Weight367.39 g/mol
Exact Mass367.09
IUPAC Nametert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2sccc21
InChIInChI=1S/C18H16F3NO2S/c1-17(2,3)24-16(23)22-13-8-9-25-15(13)10-14(22)11-4-6-12(7-5-11)18(19,20)21/h4-10H,1-3H3
InChIKeyQEKHYTIUSQAVSN-UHFFFAOYSA-N
XLogP6.17
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.39
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate (CID 16741662) is tert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(C(F)(F)F)cc2)cc2sccc21.
What is the InChIKey of tert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate?
The InChIKey is QEKHYTIUSQAVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2S/c1-17(2,3)24-16(23)22-13-8-9-25-15(13)10-14(22)11-4-6-12(7-5-11)18(19,20)21/h4-10H,1-3H3.
What are the key properties of tert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate?
tert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate has a molecular weight of 367.39 g/mol, XLogP of 6.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-(trifluoromethyl)phenyl]thieno[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 16741662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).