4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide

C26H27FN2O3S — CID 70789738

IUPAC4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1cc(CCNC(=O)c2cc3sccc3n2Cc2ccccc2)cc(F)c1OCC
InChIInChI=1S/C26H27FN2O3S/c1-3-31-23-15-19(14-20(27)25(23)32-4-2)10-12-28-26(30)22-16-24-21(11-13-33-24)29(22)17-18-8-6-5-7-9-18/h5-9,11,13-16H,3-4,10,12,17H2,1-2H3,(H,28,30)
InChIKeySKEMFSLFPGISRF-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.66
Rot. Bonds10

About 4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide

4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 70789738) has the molecular formula C26H27FN2O3S and a molecular weight of 466.58 g/mol. Its IUPAC name is 4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID70789738
Molecular FormulaC26H27FN2O3S
Molecular Weight466.58 g/mol
Exact Mass466.17
IUPAC Name4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1cc(CCNC(=O)c2cc3sccc3n2Cc2ccccc2)cc(F)c1OCC
InChIInChI=1S/C26H27FN2O3S/c1-3-31-23-15-19(14-20(27)25(23)32-4-2)10-12-28-26(30)22-16-24-21(11-13-33-24)29(22)17-18-8-6-5-7-9-18/h5-9,11,13-16H,3-4,10,12,17H2,1-2H3,(H,28,30)
InChIKeySKEMFSLFPGISRF-UHFFFAOYSA-N
XLogP5.66
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 70789738) is 4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is CCOc1cc(CCNC(=O)c2cc3sccc3n2Cc2ccccc2)cc(F)c1OCC.
What is the InChIKey of 4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is SKEMFSLFPGISRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3S/c1-3-31-23-15-19(14-20(27)25(23)32-4-2)10-12-28-26(30)22-16-24-21(11-13-33-24)29(22)17-18-8-6-5-7-9-18/h5-9,11,13-16H,3-4,10,12,17H2,1-2H3,(H,28,30).
What are the key properties of 4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(3,4-diethoxy-5-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 70789738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).