4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide

C26H26ClFN2O3S — CID 46947856

IUPAC4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(Cl)c(F)c2)cc1OCC
InChIInChI=1S/C26H26ClFN2O3S/c1-3-32-23-8-6-17(14-24(23)33-4-2)9-11-29-26(31)22-15-25-21(10-12-34-25)30(22)16-18-5-7-19(27)20(28)13-18/h5-8,10,12-15H,3-4,9,11,16H2,1-2H3,(H,29,31)
InChIKeyMGHMHBLDUFMMBT-UHFFFAOYSA-N
MW501.02 g/mol
LogP6.31
Rot. Bonds10

About 4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide

4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46947856) has the molecular formula C26H26ClFN2O3S and a molecular weight of 501.02 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46947856
Molecular FormulaC26H26ClFN2O3S
Molecular Weight501.02 g/mol
Exact Mass500.13
IUPAC Name4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(Cl)c(F)c2)cc1OCC
InChIInChI=1S/C26H26ClFN2O3S/c1-3-32-23-8-6-17(14-24(23)33-4-2)9-11-29-26(31)22-15-25-21(10-12-34-25)30(22)16-18-5-7-19(27)20(28)13-18/h5-8,10,12-15H,3-4,9,11,16H2,1-2H3,(H,29,31)
InChIKeyMGHMHBLDUFMMBT-UHFFFAOYSA-N
XLogP6.31
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.02
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)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

Related Compounds

2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 9550710
1-{[4-(4-chlorobenzyl)-4H-thieno[3,2-b]pyrrol-5-yl]carbonyl}-N-(2-furylmethyl)piperidine-4-carboxamide
CID 3237853
N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 3241707
N-[2-(3,4-diethoxyphenyl)ethyl]-4-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 9550375
N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
CID 46916308
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(phenylmethyl)-5-thieno[3,2-b]pyrrolecarboxamide
CID 46916320
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-5-thieno[3,2-b]pyrrolecarboxamide
CID 46947845
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(2,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46947850
4-benzyl-N-[2-(3,4-diethoxy-2-fluorophenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789726
4-benzyl-N-[2-[3,4-bis(2,2,2-trifluoroethoxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789729
4-benzyl-N-[2-[3,4-di(propan-2-yloxy)phenyl]ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 70789732
4-benzyl-N-[2-(3,4-diethoxyphenyl)ethyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 70789737

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46947856) is 4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is CCOc1ccc(CCNC(=O)c2cc3sccc3n2Cc2ccc(Cl)c(F)c2)cc1OCC.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is MGHMHBLDUFMMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O3S/c1-3-32-23-8-6-17(14-24(23)33-4-2)9-11-29-26(31)22-15-25-21(10-12-34-25)30(22)16-18-5-7-19(27)20(28)13-18/h5-8,10,12-15H,3-4,9,11,16H2,1-2H3,(H,29,31).
What are the key properties of 4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 501.02 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46947856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).