4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide

C24H27FN4O2S — CID 88588721

IUPAC4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide
SMILESCCN(CC)Cc1cccc(C(=O)NC2=C(C(=O)N/N=C/c3cccc(F)c3)SCC2)c1
InChIInChI=1S/C24H27FN4O2S/c1-3-29(4-2)16-18-8-5-9-19(13-18)23(30)27-21-11-12-32-22(21)24(31)28-26-15-17-7-6-10-20(25)14-17/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H,27,30)(H,28,31)/b26-15+
InChIKeyVEACPWPGRRIONC-CVKSISIWSA-N
MW454.57 g/mol
LogP3.90
Rot. Bonds9

About 4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide

4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide (PubChem CID 88588721) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide.

Molecular Properties

Compound Name4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide
PubChem CID88588721
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Name4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide
SMILESCCN(CC)Cc1cccc(C(=O)NC2=C(C(=O)N/N=C/c3cccc(F)c3)SCC2)c1
InChIInChI=1S/C24H27FN4O2S/c1-3-29(4-2)16-18-8-5-9-19(13-18)23(30)27-21-11-12-32-22(21)24(31)28-26-15-17-7-6-10-20(25)14-17/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H,27,30)(H,28,31)/b26-15+
InChIKeyVEACPWPGRRIONC-CVKSISIWSA-N
XLogP3.90
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4-methylthiophene-2-carboxamide
CID 23107670
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-4,5-bis(2-methoxyethoxy)benzamide
CID 23107622
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23107569
2-[[3-[[bis[2-(diethylamino)ethyl]amino]methyl]benzoyl]amino]-N-[(4-fluorophenyl)methylideneamino]-4-methylthiophene-3-carboxamide
CID 66637916
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(E)-(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23108009
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 23107530
3-fluoro-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5412010
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide
CID 66637341
N-(benzylideneamino)-4-(diethylaminomethyl)benzamide
CID 165351037
N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23107722
N-[(E)-(3-bromophenyl)methylideneamino]-3-fluorobenzamide
CID 5332626
N-[(3-fluorophenyl)methylideneamino]-4-(pentanoylamino)benzamide
CID 4981206

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide?
The IUPAC name of 4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide (CID 88588721) is 4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide.
What is the SMILES notation for 4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide?
The canonical SMILES for 4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide is CCN(CC)Cc1cccc(C(=O)NC2=C(C(=O)N/N=C/c3cccc(F)c3)SCC2)c1.
What is the InChIKey of 4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide?
The InChIKey is VEACPWPGRRIONC-CVKSISIWSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c1-3-29(4-2)16-18-8-5-9-19(13-18)23(30)27-21-11-12-32-22(21)24(31)28-26-15-17-7-6-10-20(25)14-17/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H,27,30)(H,28,31)/b26-15+.
What are the key properties of 4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide?
4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(diethylaminomethyl)benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]-2,3-dihydrothiophene-5-carboxamide is sourced from PubChem (CID 88588721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).