2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate

C25H27N7O8S — CID 164959642

About 2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate

2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate (PubChem CID 164959642) has the molecular formula C25H27N7O8S and a molecular weight of 585.60 g/mol. Its IUPAC name is 2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate.

Molecular Properties

• Compound Name: 2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
• PubChem CID: 164959642
• Molecular Formula: C25H27N7O8S
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.16
• IUPAC Name: 2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
• SMILES: [C-]#[N+]Sc1cc(/N=N/c2cc(OC)c(N(CC)CCC(=O)OCC(=C)C)cc2NC(C)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H27N7O8S/c1-7-30(9-8-25(34)40-14-15(2)3)21-10-17(27-16(4)33)18(11-23(21)39-6)28-29-19-12-24(41-26-5)22(32(37)38)13-20(19)31(35)36/h10-13H,2,7-9,14H2,1,3-4,6H3,(H,27,33)/b29-28+
• InChIKey: CYFPQNIRQUKOEV-ZQHSETAFSA-N
• XLogP: 6.15
• TPSA: 183.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate?

The IUPAC name of 2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate (CID 164959642) is 2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate.

What is the SMILES notation for 2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate?

The canonical SMILES for 2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate is [C-]#[N+]Sc1cc(/N=N/c2cc(OC)c(N(CC)CCC(=O)OCC(=C)C)cc2NC(C)=O)c([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate?

The InChIKey is CYFPQNIRQUKOEV-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H27N7O8S/c1-7-30(9-8-25(34)40-14-15(2)3)21-10-17(27-16(4)33)18(11-23(21)39-6)28-29-19-12-24(41-26-5)22(32(37)38)13-20(19)31(35)36/h10-13H,2,7-9,14H2,1,3-4,6H3,(H,27,33)/b29-28+.

What are the key properties of 2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate?

2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate has a molecular weight of 585.60 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate is sourced from PubChem (CID 164959642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).