tert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate

C17H16FNO2S — CID 69163656

IUPACtert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(F)cc2)cc2ccsc21
InChIInChI=1S/C17H16FNO2S/c1-17(2,3)21-16(20)19-14(10-12-8-9-22-15(12)19)11-4-6-13(18)7-5-11/h4-10H,1-3H3
InChIKeyCHOFAIVMKYTGLA-UHFFFAOYSA-N
MW317.38 g/mol
LogP5.29
Rot. Bonds1

About tert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate

tert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate (PubChem CID 69163656) has the molecular formula C17H16FNO2S and a molecular weight of 317.38 g/mol. Its IUPAC name is tert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate
PubChem CID69163656
Molecular FormulaC17H16FNO2S
Molecular Weight317.38 g/mol
Exact Mass317.09
IUPAC Nametert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(F)cc2)cc2ccsc21
InChIInChI=1S/C17H16FNO2S/c1-17(2,3)21-16(20)19-14(10-12-8-9-22-15(12)19)11-4-6-13(18)7-5-11/h4-10H,1-3H3
InChIKeyCHOFAIVMKYTGLA-UHFFFAOYSA-N
XLogP5.29
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.38
LogP ≤ 55.29
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-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate?
The IUPAC name of tert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate (CID 69163656) is tert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate?
The canonical SMILES for tert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(F)cc2)cc2ccsc21.
What is the InChIKey of tert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate?
The InChIKey is CHOFAIVMKYTGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2S/c1-17(2,3)21-16(20)19-14(10-12-8-9-22-15(12)19)11-4-6-13(18)7-5-11/h4-10H,1-3H3.
What are the key properties of tert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate?
tert-butyl 5-(4-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 5.29, 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-fluorophenyl)thieno[2,3-b]pyrrole-6-carboxylate is sourced from PubChem (CID 69163656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).