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

C26H22N6O6S2 — CID 23798506

IUPAC2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3nc2SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=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)
InChIKeyZDLHFQIQFGHCDP-UHFFFAOYSA-N
MW578.63 g/mol
LogP5.52
Rot. Bonds10

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 Name2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID23798506
Molecular FormulaC26H22N6O6S2
Molecular Weight578.63 g/mol
Exact Mass578.10
IUPAC Name2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3nc2SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=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)
InChIKeyZDLHFQIQFGHCDP-UHFFFAOYSA-N
XLogP5.52
TPSA170.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).