4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide

C19H17F3N2OS — CID 46039032

IUPAC4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESC/C=C/Cn1c(C(=O)NCc2cccc(C(F)(F)F)c2)cc2sccc21
InChIInChI=1S/C19H17F3N2OS/c1-2-3-8-24-15-7-9-26-17(15)11-16(24)18(25)23-12-13-5-4-6-14(10-13)19(20,21)22/h2-7,9-11H,8,12H2,1H3,(H,23,25)/b3-2+
InChIKeyMFCWPEZJXVHYLB-NSCUHMNNSA-N
MW378.42 g/mol
LogP5.23
Rot. Bonds5

About 4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide

4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46039032) has the molecular formula C19H17F3N2OS and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46039032
Molecular FormulaC19H17F3N2OS
Molecular Weight378.42 g/mol
Exact Mass378.10
IUPAC Name4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESC/C=C/Cn1c(C(=O)NCc2cccc(C(F)(F)F)c2)cc2sccc21
InChIInChI=1S/C19H17F3N2OS/c1-2-3-8-24-15-7-9-26-17(15)11-16(24)18(25)23-12-13-5-4-6-14(10-13)19(20,21)22/h2-7,9-11H,8,12H2,1H3,(H,23,25)/b3-2+
InChIKeyMFCWPEZJXVHYLB-NSCUHMNNSA-N
XLogP5.23
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848588
N-[(3-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052152
2-methyl-4-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052829
4-[(E)-but-2-enyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46039034
4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039523
4-[(E)-but-2-enyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46156325
4-[(E)-but-2-enyl]-N-[[(2R)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93324353
4-(cyclobutylmethyl)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039785
3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83287267
N-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46038838
4-(cyclobutylmethyl)-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039248
4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052185

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46039032) is 4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide is C/C=C/Cn1c(C(=O)NCc2cccc(C(F)(F)F)c2)cc2sccc21.
What is the InChIKey of 4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is MFCWPEZJXVHYLB-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H17F3N2OS/c1-2-3-8-24-15-7-9-26-17(15)11-16(24)18(25)23-12-13-5-4-6-14(10-13)19(20,21)22/h2-7,9-11H,8,12H2,1H3,(H,23,25)/b3-2+.
What are the key properties of 4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 378.42 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46039032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).