[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate

C25H27N3O7S — CID 143593409

About [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate

[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate (PubChem CID 143593409) has the molecular formula C25H27N3O7S and a molecular weight of 513.57 g/mol. Its IUPAC name is [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate.

Molecular Properties

• Compound Name: [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate
• PubChem CID: 143593409
• Molecular Formula: C25H27N3O7S
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.16
• IUPAC Name: [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate
• SMILES: CCCSC(OC(=O)Oc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1O)c1ccccc1
• InChI: InChI=1S/C25H27N3O7S/c1-4-12-36-24(18-10-8-7-9-11-18)35-25(31)34-21-15-17(14-20(22(21)29)28(32)33)13-19(16-26)23(30)27(5-2)6-3/h7-11,13-15,24,29H,4-6,12H2,1-3H3/b19-13+
• InChIKey: RXWOJKSRXXWASQ-CPNJWEJPSA-N
• XLogP: 5.43
• TPSA: 143.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate?

The IUPAC name of [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate (CID 143593409) is [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate.

What is the SMILES notation for [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate?

The canonical SMILES for [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate is CCCSC(OC(=O)Oc1cc(/C=C(\C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1O)c1ccccc1.

What is the InChIKey of [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate?

The InChIKey is RXWOJKSRXXWASQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H27N3O7S/c1-4-12-36-24(18-10-8-7-9-11-18)35-25(31)34-21-15-17(14-20(22(21)29)28(32)33)13-19(16-26)23(30)27(5-2)6-3/h7-11,13-15,24,29H,4-6,12H2,1-3H3/b19-13+.

What are the key properties of [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate?

[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate has a molecular weight of 513.57 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate is sourced from PubChem (CID 143593409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).