N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide

C23H21N5O5S — CID 24540605

IUPACN'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O5S/c1-2-3-6-11-27-23(31)17-8-5-4-7-16(17)20(26-27)22(30)25-24-21(29)19-13-14-12-15(28(32)33)9-10-18(14)34-19/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H,24,29)(H,25,30)
InChIKeyAFWGYDDUYHEGIS-UHFFFAOYSA-N
MW479.52 g/mol
LogP3.78
Rot. Bonds7

About N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide

N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide (PubChem CID 24540605) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
PubChem CID24540605
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC NameN'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O5S/c1-2-3-6-11-27-23(31)17-8-5-4-7-16(17)20(26-27)22(30)25-24-21(29)19-13-14-12-15(28(32)33)9-10-18(14)34-19/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H,24,29)(H,25,30)
InChIKeyAFWGYDDUYHEGIS-UHFFFAOYSA-N
XLogP3.78
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The IUPAC name of N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide (CID 24540605) is N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c2ccccc2c1=O.
What is the InChIKey of N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The InChIKey is AFWGYDDUYHEGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c1-2-3-6-11-27-23(31)17-8-5-4-7-16(17)20(26-27)22(30)25-24-21(29)19-13-14-12-15(28(32)33)9-10-18(14)34-19/h4-5,7-10,12-13H,2-3,6,11H2,1H3,(H,24,29)(H,25,30).
What are the key properties of N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide?
N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide has a molecular weight of 479.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide is sourced from PubChem (CID 24540605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).