2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide

C25H21F2N5O4S — CID 170376471

About 2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide

2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide (PubChem CID 170376471) has the molecular formula C25H21F2N5O4S and a molecular weight of 525.54 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide
• PubChem CID: 170376471
• Molecular Formula: C25H21F2N5O4S
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.13
• IUPAC Name: 2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide
• SMILES: CCc1c(-c2ccc([N+](=O)[O-])cc2)sc(NCc2c(F)cccc2F)c1C(=O)Nc1ccc(OC)nn1
• InChI: InChI=1S/C25H21F2N5O4S/c1-3-16-22(24(33)29-20-11-12-21(36-2)31-30-20)25(28-13-17-18(26)5-4-6-19(17)27)37-23(16)14-7-9-15(10-8-14)32(34)35/h4-12,28H,3,13H2,1-2H3,(H,29,30,33)
• InChIKey: HEVCESXFPRZISZ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide?

The IUPAC name of 2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide (CID 170376471) is 2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide.

What is the SMILES notation for 2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide?

The canonical SMILES for 2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide is CCc1c(-c2ccc([N+](=O)[O-])cc2)sc(NCc2c(F)cccc2F)c1C(=O)Nc1ccc(OC)nn1.

What is the InChIKey of 2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide?

The InChIKey is HEVCESXFPRZISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O4S/c1-3-16-22(24(33)29-20-11-12-21(36-2)31-30-20)25(28-13-17-18(26)5-4-6-19(17)27)37-23(16)14-7-9-15(10-8-14)32(34)35/h4-12,28H,3,13H2,1-2H3,(H,29,30,33).

What are the key properties of 2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide?

2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide is sourced from PubChem (CID 170376471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).