2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide

C28H32N6O3S — CID 145495869

About 2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide

2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide (PubChem CID 145495869) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
• PubChem CID: 145495869
• Molecular Formula: C28H32N6O3S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
• SMILES: CCCCNCC(=O)Nc1cccc(SNc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1
• InChI: InChI=1S/C28H32N6O3S/c1-4-5-13-29-18-26(35)30-19-9-8-10-23(16-19)38-34-28-27(32-24-11-6-7-12-25(24)33-28)31-20-14-21(36-2)17-22(15-20)37-3/h6-12,14-17,29H,4-5,13,18H2,1-3H3,(H,30,35)(H,31,32)(H,33,34)
• InChIKey: HQMCHNJSHJBOMM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 109.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide?

The IUPAC name of 2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide (CID 145495869) is 2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide.

What is the SMILES notation for 2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide?

The canonical SMILES for 2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide is CCCCNCC(=O)Nc1cccc(SNc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1.

What is the InChIKey of 2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide?

The InChIKey is HQMCHNJSHJBOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-4-5-13-29-18-26(35)30-19-9-8-10-23(16-19)38-34-28-27(32-24-11-6-7-12-25(24)33-28)31-20-14-21(36-2)17-22(15-20)37-3/h6-12,14-17,29H,4-5,13,18H2,1-3H3,(H,30,35)(H,31,32)(H,33,34).

What are the key properties of 2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide?

2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide has a molecular weight of 532.67 g/mol, XLogP of 5.84, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide is sourced from PubChem (CID 145495869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).