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

C26H27FN2O3S — CID 70789726

IUPAC4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccccc2)c(F)c1OCC
InChIInChI=1S/C26H27FN2O3S/c1-3-31-22-11-10-19(24(27)25(22)32-4-2)12-14-28-26(30)21-16-23-20(13-15-33-23)29(21)17-18-8-6-5-7-9-18/h5-11,13,15-16H,3-4,12,14,17H2,1-2H3,(H,28,30)
InChIKeyWSQPDZJDLJCMIK-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.66
Rot. Bonds10

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

4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 70789726) 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-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID70789726
Molecular FormulaC26H27FN2O3S
Molecular Weight466.58 g/mol
Exact Mass466.17
IUPAC Name4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccccc2)c(F)c1OCC
InChIInChI=1S/C26H27FN2O3S/c1-3-31-22-11-10-19(24(27)25(22)32-4-2)12-14-28-26(30)21-16-23-20(13-15-33-23)29(21)17-18-8-6-5-7-9-18/h5-11,13,15-16H,3-4,12,14,17H2,1-2H3,(H,28,30)
InChIKeyWSQPDZJDLJCMIK-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 70789726) is 4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is CCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccccc2)c(F)c1OCC.
What is the InChIKey of 4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is WSQPDZJDLJCMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3S/c1-3-31-22-11-10-19(24(27)25(22)32-4-2)12-14-28-26(30)21-16-23-20(13-15-33-23)29(21)17-18-8-6-5-7-9-18/h5-11,13,15-16H,3-4,12,14,17H2,1-2H3,(H,28,30).
What are the key properties of 4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-benzyl-N-[2-(3,4-diethoxy-2-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-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 70789726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).