methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate

C25H28N4O5S — CID 55913406

IUPACmethyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate
SMILESCCCCCn1nc(C(=O)NNC(=O)c2ccccc2SC(C)C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C25H28N4O5S/c1-4-5-10-15-29-24(32)18-12-7-6-11-17(18)21(28-29)23(31)27-26-22(30)19-13-8-9-14-20(19)35-16(2)25(33)34-3/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyWUCNERQDXRMURN-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.32
Rot. Bonds9

About methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 55913406) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate
PubChem CID55913406
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Namemethyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate
SMILESCCCCCn1nc(C(=O)NNC(=O)c2ccccc2SC(C)C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C25H28N4O5S/c1-4-5-10-15-29-24(32)18-12-7-6-11-17(18)21(28-29)23(31)27-26-22(30)19-13-8-9-14-20(19)35-16(2)25(33)34-3/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyWUCNERQDXRMURN-UHFFFAOYSA-N
XLogP3.32
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119585481
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea
CID 25493215
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55882839
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate (CID 55913406) is methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate is CCCCCn1nc(C(=O)NNC(=O)c2ccccc2SC(C)C(=O)OC)c2ccccc2c1=O.
What is the InChIKey of methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is WUCNERQDXRMURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-4-5-10-15-29-24(32)18-12-7-6-11-17(18)21(28-29)23(31)27-26-22(30)19-13-8-9-14-20(19)35-16(2)25(33)34-3/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 496.59 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 55913406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).