2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide

C21H18BrClN2O2S — CID 17371877

IUPAC2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide
SMILESCCOc1ccc(Br)cc1/C=N/c1sccc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H18BrClN2O2S/c1-2-27-19-8-5-16(22)11-15(19)13-25-21-18(9-10-28-21)20(26)24-12-14-3-6-17(23)7-4-14/h3-11,13H,2,12H2,1H3,(H,24,26)/b25-13+
InChIKeyQKEIYKPMXTXWKM-DHRITJCHSA-N
MW477.81 g/mol
LogP6.24
Rot. Bonds7

About 2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide

2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide (PubChem CID 17371877) has the molecular formula C21H18BrClN2O2S and a molecular weight of 477.81 g/mol. Its IUPAC name is 2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide
PubChem CID17371877
Molecular FormulaC21H18BrClN2O2S
Molecular Weight477.81 g/mol
Exact Mass476.00
IUPAC Name2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide
SMILESCCOc1ccc(Br)cc1/C=N/c1sccc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H18BrClN2O2S/c1-2-27-19-8-5-16(22)11-15(19)13-25-21-18(9-10-28-21)20(26)24-12-14-3-6-17(23)7-4-14/h3-11,13H,2,12H2,1H3,(H,24,26)/b25-13+
InChIKeyQKEIYKPMXTXWKM-DHRITJCHSA-N
XLogP6.24
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.81
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-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 2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide?
The IUPAC name of 2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide (CID 17371877) is 2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide is CCOc1ccc(Br)cc1/C=N/c1sccc1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide?
The InChIKey is QKEIYKPMXTXWKM-DHRITJCHSA-N. The full InChI is InChI=1S/C21H18BrClN2O2S/c1-2-27-19-8-5-16(22)11-15(19)13-25-21-18(9-10-28-21)20(26)24-12-14-3-6-17(23)7-4-14/h3-11,13H,2,12H2,1H3,(H,24,26)/b25-13+.
What are the key properties of 2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide?
2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide has a molecular weight of 477.81 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(4-chlorophenyl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 17371877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).