N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide

C21H21FN2O4S — CID 60599624

IUPACN'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
SMILESCCc1ccccc1OCC(=O)NNC(=O)c1sc2cccc(F)c2c1COC
InChIInChI=1S/C21H21FN2O4S/c1-3-13-7-4-5-9-16(13)28-12-18(25)23-24-21(26)20-14(11-27-2)19-15(22)8-6-10-17(19)29-20/h4-10H,3,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyWIADMGROTZOZQT-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.59
Rot. Bonds7

About N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide

N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 60599624) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
PubChem CID60599624
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC NameN'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
SMILESCCc1ccccc1OCC(=O)NNC(=O)c1sc2cccc(F)c2c1COC
InChIInChI=1S/C21H21FN2O4S/c1-3-13-7-4-5-9-16(13)28-12-18(25)23-24-21(26)20-14(11-27-2)19-15(22)8-6-10-17(19)29-20/h4-10H,3,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyWIADMGROTZOZQT-UHFFFAOYSA-N
XLogP3.59
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethyl-6-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668040
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 24540880
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
4-fluoro-3-(methoxymethyl)-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27666393
N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55896109
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 25359971
4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 24554643

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide (CID 60599624) is N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide is CCc1ccccc1OCC(=O)NNC(=O)c1sc2cccc(F)c2c1COC.
What is the InChIKey of N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is WIADMGROTZOZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-3-13-7-4-5-9-16(13)28-12-18(25)23-24-21(26)20-14(11-27-2)19-15(22)8-6-10-17(19)29-20/h4-10H,3,11-12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide?
N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 416.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 60599624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).