2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide

C25H28N6O3S — CID 30469291

IUPAC2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)c2sc3nc(CC)nc(C)c3c2C)c2ccccc2c1=O
InChIInChI=1S/C25H28N6O3S/c1-5-7-10-13-31-25(34)17-12-9-8-11-16(17)20(30-31)22(32)28-29-23(33)21-14(3)19-15(4)26-18(6-2)27-24(19)35-21/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyYKOKSPUEAVJAOH-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.85
Rot. Bonds7

About 2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide

2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide (PubChem CID 30469291) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide.

Molecular Properties

Compound Name2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
PubChem CID30469291
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)c2sc3nc(CC)nc(C)c3c2C)c2ccccc2c1=O
InChIInChI=1S/C25H28N6O3S/c1-5-7-10-13-31-25(34)17-12-9-8-11-16(17)20(30-31)22(32)28-29-23(33)21-14(3)19-15(4)26-18(6-2)27-24(19)35-21/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyYKOKSPUEAVJAOH-UHFFFAOYSA-N
XLogP3.85
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.85
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

2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide
CID 32652838
2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
4-methyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 25439380
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 60596220
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
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
4-oxo-3-pentyl-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl]phthalazine-1-carbohydrazide
CID 26006941
N'-(4-methoxyphenyl)sulfonyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26950404
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide?
The IUPAC name of 2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide (CID 30469291) is 2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide.
What is the SMILES notation for 2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide?
The canonical SMILES for 2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)c2sc3nc(CC)nc(C)c3c2C)c2ccccc2c1=O.
What is the InChIKey of 2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide?
The InChIKey is YKOKSPUEAVJAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-5-7-10-13-31-25(34)17-12-9-8-11-16(17)20(30-31)22(32)28-29-23(33)21-14(3)19-15(4)26-18(6-2)27-24(19)35-21/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,28,32)(H,29,33).
What are the key properties of 2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide?
2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide has a molecular weight of 492.61 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide is sourced from PubChem (CID 30469291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).