N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide

C24H28N4O4S — CID 51565330

About N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide

N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide (PubChem CID 51565330) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

• Compound Name: N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide
• PubChem CID: 51565330
• Molecular Formula: C24H28N4O4S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.18
• IUPAC Name: N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide
• SMILES: CC(C)(C)[C@H]1CCc2sc(C(=O)NNC(=O)c3nn(CCO)c(=O)c4ccccc34)cc2C1
• InChI: InChI=1S/C24H28N4O4S/c1-24(2,3)15-8-9-18-14(12-15)13-19(33-18)21(30)25-26-22(31)20-16-6-4-5-7-17(16)23(32)28(27-20)10-11-29/h4-7,13,15,29H,8-12H2,1-3H3,(H,25,30)(H,26,31)/t15-/m0/s1
• InChIKey: NVCAQUKMDXPETI-HNNXBMFYSA-N
• XLogP: 2.68
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide?

The IUPAC name of N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide (CID 51565330) is N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide.

What is the SMILES notation for N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide?

The canonical SMILES for N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide is CC(C)(C)[C@H]1CCc2sc(C(=O)NNC(=O)c3nn(CCO)c(=O)c4ccccc34)cc2C1.

What is the InChIKey of N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide?

The InChIKey is NVCAQUKMDXPETI-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-24(2,3)15-8-9-18-14(12-15)13-19(33-18)21(30)25-26-22(31)20-16-6-4-5-7-17(16)23(32)28(27-20)10-11-29/h4-7,13,15,29H,8-12H2,1-3H3,(H,25,30)(H,26,31)/t15-/m0/s1.

What are the key properties of N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide?

N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide has a molecular weight of 468.58 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-3-(2-hydroxyethyl)-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 51565330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).