methyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate

C18H18N4O6S2 — CID 24563195

IUPACmethyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate
SMILESCCCn1nc(C(=O)NNS(=O)(=O)c2ccsc2C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C18H18N4O6S2/c1-3-9-22-17(24)12-7-5-4-6-11(12)14(20-22)16(23)19-21-30(26,27)13-8-10-29-15(13)18(25)28-2/h4-8,10,21H,3,9H2,1-2H3,(H,19,23)
InChIKeyVUHBMBLWSLWSQZ-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.28
Rot. Bonds7

About methyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate (PubChem CID 24563195) has the molecular formula C18H18N4O6S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is methyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate
PubChem CID24563195
Molecular FormulaC18H18N4O6S2
Molecular Weight450.50 g/mol
Exact Mass450.07
IUPAC Namemethyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate
SMILESCCCn1nc(C(=O)NNS(=O)(=O)c2ccsc2C(=O)OC)c2ccccc2c1=O
InChIInChI=1S/C18H18N4O6S2/c1-3-9-22-17(24)12-7-5-4-6-11(12)14(20-22)16(23)19-21-30(26,27)13-8-10-29-15(13)18(25)28-2/h4-8,10,21H,3,9H2,1-2H3,(H,19,23)
InChIKeyVUHBMBLWSLWSQZ-UHFFFAOYSA-N
XLogP1.28
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 26949643
N'-(2,6-difluorophenyl)sulfonyl-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 29425395
N'-(4-methoxyphenyl)sulfonyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26950404
4-oxo-N'-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]-3-propylphthalazine-1-carbohydrazide
CID 55662956
N'-(3-chloro-4-fluorophenyl)sulfonyl-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 26949623
N'-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 30867720
N'-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 24602616
2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289
N'-(2,5-dichlorophenyl)sulfonyl-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2080680
4-ethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)thiadiazole-5-carbohydrazide
CID 46638081
methyl 2-[(Z)-[(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
CID 9231320
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate (CID 24563195) is methyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate is CCCn1nc(C(=O)NNS(=O)(=O)c2ccsc2C(=O)OC)c2ccccc2c1=O.
What is the InChIKey of methyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is VUHBMBLWSLWSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6S2/c1-3-9-22-17(24)12-7-5-4-6-11(12)14(20-22)16(23)19-21-30(26,27)13-8-10-29-15(13)18(25)28-2/h4-8,10,21H,3,9H2,1-2H3,(H,19,23).
What are the key properties of methyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 24563195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).