5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide

C21H17FN4O3S — CID 26046075

IUPAC5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide
SMILESCn1c(=O)n(CC(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)c2ccccc21
InChIInChI=1S/C21H17FN4O3S/c1-25-15-4-2-3-5-16(15)26(21(25)29)12-19(27)23-24-20(28)18-11-10-17(30-18)13-6-8-14(22)9-7-13/h2-11H,12H2,1H3,(H,23,27)(H,24,28)
InChIKeyLQQIWKOLRDVJAH-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.67
Rot. Bonds4

About 5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide

5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide (PubChem CID 26046075) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide
PubChem CID26046075
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Name5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide
SMILESCn1c(=O)n(CC(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)c2ccccc21
InChIInChI=1S/C21H17FN4O3S/c1-25-15-4-2-3-5-16(15)26(21(25)29)12-19(27)23-24-20(28)18-11-10-17(30-18)13-6-8-14(22)9-7-13/h2-11H,12H2,1H3,(H,23,27)(H,24,28)
InChIKeyLQQIWKOLRDVJAH-UHFFFAOYSA-N
XLogP2.67
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.67
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 5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide (CID 26046075) is 5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide is Cn1c(=O)n(CC(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)c2ccccc21.
What is the InChIKey of 5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide?
The InChIKey is LQQIWKOLRDVJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-25-15-4-2-3-5-16(15)26(21(25)29)12-19(27)23-24-20(28)18-11-10-17(30-18)13-6-8-14(22)9-7-13/h2-11H,12H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide?
5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide has a molecular weight of 424.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 26046075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).