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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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).