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

C22H17FN4O3S — CID 36682472

IUPAC5-(4-fluorophenyl)-N'-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide
SMILESCc1nn(CC(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)c(=O)c2ccccc12
InChIInChI=1S/C22H17FN4O3S/c1-13-16-4-2-3-5-17(16)22(30)27(26-13)12-20(28)24-25-21(29)19-11-10-18(31-19)14-6-8-15(23)9-7-14/h2-11H,12H2,1H3,(H,24,28)(H,25,29)
InChIKeyCWPINUDTXMAOQG-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.03
Rot. Bonds4

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

5-(4-fluorophenyl)-N'-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide (PubChem CID 36682472) has the molecular formula C22H17FN4O3S and a molecular weight of 436.47 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N'-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N'-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide
PubChem CID36682472
Molecular FormulaC22H17FN4O3S
Molecular Weight436.47 g/mol
Exact Mass436.10
IUPAC Name5-(4-fluorophenyl)-N'-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide
SMILESCc1nn(CC(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)c(=O)c2ccccc12
InChIInChI=1S/C22H17FN4O3S/c1-13-16-4-2-3-5-17(16)22(30)27(26-13)12-20(28)24-25-21(29)19-11-10-18(31-19)14-6-8-15(23)9-7-14/h2-11H,12H2,1H3,(H,24,28)(H,25,29)
InChIKeyCWPINUDTXMAOQG-UHFFFAOYSA-N
XLogP3.03
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.03
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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Related Compounds

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CID 46518026
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2-(4-methyl-1-oxophthalazin-2-yl)-N-(2-methylphenyl)acetamide
CID 745849
2-(4-methyl-1-oxophthalazin-2-yl)-N',N'-diphenylacetohydrazide
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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N'-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-(4-fluorophenyl)-N'-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide (CID 36682472) is 5-(4-fluorophenyl)-N'-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-(4-fluorophenyl)-N'-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-(4-fluorophenyl)-N'-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide is Cc1nn(CC(=O)NNC(=O)c2ccc(-c3ccc(F)cc3)s2)c(=O)c2ccccc12.
What is the InChIKey of 5-(4-fluorophenyl)-N'-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide?
The InChIKey is CWPINUDTXMAOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3S/c1-13-16-4-2-3-5-17(16)22(30)27(26-13)12-20(28)24-25-21(29)19-11-10-18(31-19)14-6-8-15(23)9-7-14/h2-11H,12H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 5-(4-fluorophenyl)-N'-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide?
5-(4-fluorophenyl)-N'-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide has a molecular weight of 436.47 g/mol, XLogP of 3.03, 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-(4-methyl-1-oxophthalazin-2-yl)acetyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 36682472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).