5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide

C20H15BrFN3O2S — CID 17349564

IUPAC5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1ccc(Br)s1)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C20H15BrFN3O2S/c1-12(24-25-20(27)17-8-9-18(21)28-17)13-4-3-7-16(11-13)23-19(26)14-5-2-6-15(22)10-14/h2-11H,1H3,(H,23,26)(H,25,27)/b24-12+
InChIKeyILRASSJIXVKZTH-WYMPLXKRSA-N
MW460.33 g/mol
LogP5.06
Rot. Bonds5

About 5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide

5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide (PubChem CID 17349564) has the molecular formula C20H15BrFN3O2S and a molecular weight of 460.33 g/mol. Its IUPAC name is 5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide
PubChem CID17349564
Molecular FormulaC20H15BrFN3O2S
Molecular Weight460.33 g/mol
Exact Mass459.01
IUPAC Name5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1ccc(Br)s1)c1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C20H15BrFN3O2S/c1-12(24-25-20(27)17-8-9-18(21)28-17)13-4-3-7-16(11-13)23-19(26)14-5-2-6-15(22)10-14/h2-11H,1H3,(H,23,26)(H,25,27)/b24-12+
InChIKeyILRASSJIXVKZTH-WYMPLXKRSA-N
XLogP5.06
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.33
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromobenzoyl)amino]-N-[1-(4-fluorophenyl)ethylideneamino]benzamide
CID 86809554
2,4-dichloro-N-[3-[(Z)-N-[(3-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6266105
N-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 4300167
N-[3-[N-[[2-(4-chlorophenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 4087399
4-chloro-N-[(Z)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 6006651
3-acetamido-N-(3-fluorophenyl)benzamide
CID 2443243
N-[3-[(Z)-N-[[2-(3,5-dimethylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 6022276
N-[3-[(Z)-N-[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-C-methylcarbonimidoyl]phenyl]-3-fluorobenzamide
CID 6002056
N-[(Z)-1-[3-(2-ethylbutanoylamino)phenyl]ethylideneamino]-5-methylthiophene-2-carboxamide
CID 6002491
3-bromo-N-[(E)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 19685670
N-[3-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide
CID 5454915
N-[3-[N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]-5-methylthiophene-2-carboxamide
CID 1225544

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide (CID 17349564) is 5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide is C/C(=N\NC(=O)c1ccc(Br)s1)c1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of 5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide?
The InChIKey is ILRASSJIXVKZTH-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H15BrFN3O2S/c1-12(24-25-20(27)17-8-9-18(21)28-17)13-4-3-7-16(11-13)23-19(26)14-5-2-6-15(22)10-14/h2-11H,1H3,(H,23,26)(H,25,27)/b24-12+.
What are the key properties of 5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide?
5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide has a molecular weight of 460.33 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-1-[3-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 17349564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).