1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide

C22H21FN4O3S — CID 24535912

IUPAC1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide
SMILESCCn1c(C)nc2cc(C(=O)NNC(=O)c3sc4cccc(F)c4c3COC)ccc21
InChIInChI=1S/C22H21FN4O3S/c1-4-27-12(2)24-16-10-13(8-9-17(16)27)21(28)25-26-22(29)20-14(11-30-3)19-15(23)6-5-7-18(19)31-20/h5-10H,4,11H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyFGARZWNMZLIAHO-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.94
Rot. Bonds5

About 1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide

1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide (PubChem CID 24535912) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide.

Molecular Properties

Compound Name1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide
PubChem CID24535912
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide
SMILESCCn1c(C)nc2cc(C(=O)NNC(=O)c3sc4cccc(F)c4c3COC)ccc21
InChIInChI=1S/C22H21FN4O3S/c1-4-27-12(2)24-16-10-13(8-9-17(16)27)21(28)25-26-22(29)20-14(11-30-3)19-15(23)6-5-7-18(19)31-20/h5-10H,4,11H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyFGARZWNMZLIAHO-UHFFFAOYSA-N
XLogP3.94
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide?
The IUPAC name of 1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide (CID 24535912) is 1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide.
What is the SMILES notation for 1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide?
The canonical SMILES for 1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide is CCn1c(C)nc2cc(C(=O)NNC(=O)c3sc4cccc(F)c4c3COC)ccc21.
What is the InChIKey of 1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide?
The InChIKey is FGARZWNMZLIAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-4-27-12(2)24-16-10-13(8-9-17(16)27)21(28)25-26-22(29)20-14(11-30-3)19-15(23)6-5-7-18(19)31-20/h5-10H,4,11H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide?
1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide has a molecular weight of 440.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N'-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-2-methylbenzimidazole-5-carbohydrazide is sourced from PubChem (CID 24535912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).