[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate

C23H24N4O12PS2- — CID 140648945

About [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate

[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate (PubChem CID 140648945) has the molecular formula C23H24N4O12PS2- and a molecular weight of 643.57 g/mol. Its IUPAC name is [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate.

Molecular Properties

• Compound Name: [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate
• PubChem CID: 140648945
• Molecular Formula: C23H24N4O12PS2-
• Molecular Weight: 643.57 g/mol
• Exact Mass: 643.06
• IUPAC Name: [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate
• SMILES: CC(=O)Nc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(P(=S)([S-])N3CCOCC3)cc2)c1
• InChI: InChI=1S/C23H25N4O12PS2/c1-15(28)24-16-2-7-21(38-22(29)13-18(39-27(33)34)14-36-26(31)32)20(12-16)23(30)37-17-3-5-19(6-4-17)40(41,42)25-8-10-35-11-9-25/h2-7,12,18H,8-11,13-14H2,1H3,(H,24,28)(H,41,42)/p-1
• InChIKey: BWGQRURXYDQKBO-UHFFFAOYSA-M
• XLogP: 1.76
• TPSA: 198.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.57
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate?

The IUPAC name of [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate (CID 140648945) is [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate.

What is the SMILES notation for [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate?

The canonical SMILES for [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate is CC(=O)Nc1ccc(OC(=O)CC(CO[N+](=O)[O-])O[N+](=O)[O-])c(C(=O)Oc2ccc(P(=S)([S-])N3CCOCC3)cc2)c1.

What is the InChIKey of [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate?

The InChIKey is BWGQRURXYDQKBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N4O12PS2/c1-15(28)24-16-2-7-21(38-22(29)13-18(39-27(33)34)14-36-26(31)32)20(12-16)23(30)37-17-3-5-19(6-4-17)40(41,42)25-8-10-35-11-9-25/h2-7,12,18H,8-11,13-14H2,1H3,(H,24,28)(H,41,42)/p-1.

What are the key properties of [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate?

[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate has a molecular weight of 643.57 g/mol, XLogP of 1.76, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 140648945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).