2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide

C23H22N6O3S — CID 32652838

IUPAC2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2sc3nc(C4CC4)nc(C)c3c2C)c2ccccc2c1=O
InChIInChI=1S/C23H22N6O3S/c1-4-29-23(32)15-8-6-5-7-14(15)17(28-29)20(30)26-27-21(31)18-11(2)16-12(3)24-19(13-9-10-13)25-22(16)33-18/h5-8,13H,4,9-10H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyKATNLJZTWZXPKH-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.99
Rot. Bonds4

About 2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide

2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide (PubChem CID 32652838) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide.

Molecular Properties

Compound Name2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide
PubChem CID32652838
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2sc3nc(C4CC4)nc(C)c3c2C)c2ccccc2c1=O
InChIInChI=1S/C23H22N6O3S/c1-4-29-23(32)15-8-6-5-7-14(15)17(28-29)20(30)26-27-21(31)18-11(2)16-12(3)24-19(13-9-10-13)25-22(16)33-18/h5-8,13H,4,9-10H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyKATNLJZTWZXPKH-UHFFFAOYSA-N
XLogP2.99
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4,5-dimethyl-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
CID 30469291
2-cyclopropyl-N'-(1H-indole-3-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide
CID 24666705
2-cyclopropyl-4,5-dimethyl-N'-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
CID 24672221
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbohydrazide
CID 27564090
2-cyclopropyl-4,5-dimethyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46635047
2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289
2-cyclopropyl-4,5-dimethyl-N-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 33283292
2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 26771539
N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563829
4-methyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 25439380
N'-(3,5-dimethoxybenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2674005

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide?
The IUPAC name of 2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide (CID 32652838) is 2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide.
What is the SMILES notation for 2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide?
The canonical SMILES for 2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide is CCn1nc(C(=O)NNC(=O)c2sc3nc(C4CC4)nc(C)c3c2C)c2ccccc2c1=O.
What is the InChIKey of 2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide?
The InChIKey is KATNLJZTWZXPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-4-29-23(32)15-8-6-5-7-14(15)17(28-29)20(30)26-27-21(31)18-11(2)16-12(3)24-19(13-9-10-13)25-22(16)33-18/h5-8,13H,4,9-10H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of 2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide?
2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide has a molecular weight of 462.54 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbohydrazide is sourced from PubChem (CID 32652838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).