2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide

C26H22N6O6S2 — CID 23798506

About 2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide

2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 23798506) has the molecular formula C26H22N6O6S2 and a molecular weight of 578.63 g/mol. Its IUPAC name is 2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
• PubChem CID: 23798506
• Molecular Formula: C26H22N6O6S2
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.10
• IUPAC Name: 2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nc3ccccc3nc2SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H22N6O6S2/c1-15-7-9-19(21(11-15)31(35)36)27-23(33)13-39-25-26(30-18-6-4-3-5-17(18)29-25)40-14-24(34)28-20-10-8-16(2)12-22(20)32(37)38/h3-12H,13-14H2,1-2H3,(H,27,33)(H,28,34)
• InChIKey: ZDLHFQIQFGHCDP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 170.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?

The IUPAC name of 2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide (CID 23798506) is 2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?

The canonical SMILES for 2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3ccccc3nc2SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.

What is the InChIKey of 2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?

The InChIKey is ZDLHFQIQFGHCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O6S2/c1-15-7-9-19(21(11-15)31(35)36)27-23(33)13-39-25-26(30-18-6-4-3-5-17(18)29-25)40-14-24(34)28-20-10-8-16(2)12-22(20)32(37)38/h3-12H,13-14H2,1-2H3,(H,27,33)(H,28,34).

What are the key properties of 2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?

2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 578.63 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 23798506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).