N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide

C22H22N6O4S2 — CID 42925104

About N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide

N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide (PubChem CID 42925104) has the molecular formula C22H22N6O4S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
• PubChem CID: 42925104
• Molecular Formula: C22H22N6O4S2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.11
• IUPAC Name: N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide
• SMILES: Cc1sc2nc(CSC(C)C(=O)NNC(=O)c3nn(-c4ccccc4)cc3O)[nH]c(=O)c2c1C
• InChI: InChI=1S/C22H22N6O4S2/c1-11-12(2)34-22-17(11)20(31)23-16(24-22)10-33-13(3)19(30)25-26-21(32)18-15(29)9-28(27-18)14-7-5-4-6-8-14/h4-9,13,29H,10H2,1-3H3,(H,25,30)(H,26,32)(H,23,24,31)
• InChIKey: PQZJNIMWXFTWID-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 142.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide?

The IUPAC name of N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide (CID 42925104) is N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide.

What is the SMILES notation for N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide?

The canonical SMILES for N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide is Cc1sc2nc(CSC(C)C(=O)NNC(=O)c3nn(-c4ccccc4)cc3O)[nH]c(=O)c2c1C.

What is the InChIKey of N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide?

The InChIKey is PQZJNIMWXFTWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S2/c1-11-12(2)34-22-17(11)20(31)23-16(24-22)10-33-13(3)19(30)25-26-21(32)18-15(29)9-28(27-18)14-7-5-4-6-8-14/h4-9,13,29H,10H2,1-3H3,(H,25,30)(H,26,32)(H,23,24,31).

What are the key properties of N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide?

N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide has a molecular weight of 498.59 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-4-hydroxy-1-phenylpyrazole-3-carbohydrazide is sourced from PubChem (CID 42925104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).