[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C24H26FN3O5S — CID 25359971

IUPAC[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)COC(=O)c2sc3cccc(F)c3c2COC)cc1
InChIInChI=1S/C24H26FN3O5S/c1-4-28(5-2)16-11-9-15(10-12-16)23(30)27-26-20(29)14-33-24(31)22-17(13-32-3)21-18(25)7-6-8-19(21)34-22/h6-12H,4-5,13-14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeySTNMYXXSKHKPIL-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.65
Rot. Bonds9

About [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 25359971) has the molecular formula C24H26FN3O5S and a molecular weight of 487.55 g/mol. Its IUPAC name is [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID25359971
Molecular FormulaC24H26FN3O5S
Molecular Weight487.55 g/mol
Exact Mass487.16
IUPAC Name[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)COC(=O)c2sc3cccc(F)c3c2COC)cc1
InChIInChI=1S/C24H26FN3O5S/c1-4-28(5-2)16-11-9-15(10-12-16)23(30)27-26-20(29)14-33-24(31)22-17(13-32-3)21-18(25)7-6-8-19(21)34-22/h6-12H,4-5,13-14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeySTNMYXXSKHKPIL-UHFFFAOYSA-N
XLogP3.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 55392884
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 27775527
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55392651
N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 60599624
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 134052686
(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736124
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
N-[4-(diethylsulfamoyl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 26720316
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
N-[6-(diethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55784125
dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate
CID 55388544

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 25359971) is [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is CCN(CC)c1ccc(C(=O)NNC(=O)COC(=O)c2sc3cccc(F)c3c2COC)cc1.
What is the InChIKey of [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is STNMYXXSKHKPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5S/c1-4-28(5-2)16-11-9-15(10-12-16)23(30)27-26-20(29)14-33-24(31)22-17(13-32-3)21-18(25)7-6-8-19(21)34-22/h6-12H,4-5,13-14H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 487.55 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 25359971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).