6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide

C35H34N8O7S3 — CID 169272336

About 6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide

6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide (PubChem CID 169272336) has the molecular formula C35H34N8O7S3 and a molecular weight of 774.91 g/mol. Its IUPAC name is 6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
• PubChem CID: 169272336
• Molecular Formula: C35H34N8O7S3
• Molecular Weight: 774.91 g/mol
• Exact Mass: 774.17
• IUPAC Name: 6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
• SMILES: CCOc1cncc(-c2csc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c([N+](=O)[O-])c5)nn4)CC3)c2)c1
• InChI: InChI=1S/C35H34N8O7S3/c1-2-50-26-18-24(21-36-22-26)25-19-32(52-23-25)35(45)42-15-13-41(14-16-42)33-11-10-30(38-39-33)34(44)40-53(48,49)28-8-9-29(31(20-28)43(46)47)37-12-17-51-27-6-4-3-5-7-27/h3-11,18-23,37H,2,12-17H2,1H3,(H,40,44)
• InChIKey: KAHYMJCUPHMNIS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 189.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.91
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide?

The IUPAC name of 6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide (CID 169272336) is 6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide?

The canonical SMILES for 6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide is CCOc1cncc(-c2csc(C(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c([N+](=O)[O-])c5)nn4)CC3)c2)c1.

What is the InChIKey of 6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide?

The InChIKey is KAHYMJCUPHMNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N8O7S3/c1-2-50-26-18-24(21-36-22-26)25-19-32(52-23-25)35(45)42-15-13-41(14-16-42)33-11-10-30(38-39-33)34(44)40-53(48,49)28-8-9-29(31(20-28)43(46)47)37-12-17-51-27-6-4-3-5-7-27/h3-11,18-23,37H,2,12-17H2,1H3,(H,40,44).

What are the key properties of 6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide?

6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide has a molecular weight of 774.91 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide is sourced from PubChem (CID 169272336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).