methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate

C24H27N5O7S — CID 17336538

About methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate

methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate (PubChem CID 17336538) has the molecular formula C24H27N5O7S and a molecular weight of 529.58 g/mol. Its IUPAC name is methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
• PubChem CID: 17336538
• Molecular Formula: C24H27N5O7S
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.16
• IUPAC Name: methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
• SMILES: COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
• InChI: InChI=1S/C24H27N5O7S/c1-34-23(31)16-2-4-21(28-8-12-36-13-9-28)19(14-16)25-24(37)26-22(30)18-15-17(29(32)33)3-5-20(18)27-6-10-35-11-7-27/h2-5,14-15H,6-13H2,1H3,(H2,25,26,30,37)
• InChIKey: WNKNNAGBIVAZRQ-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 135.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate?

The IUPAC name of methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate (CID 17336538) is methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate.

What is the SMILES notation for methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate?

The canonical SMILES for methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate is COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1.

What is the InChIKey of methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate?

The InChIKey is WNKNNAGBIVAZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O7S/c1-34-23(31)16-2-4-21(28-8-12-36-13-9-28)19(14-16)25-24(37)26-22(30)18-15-17(29(32)33)3-5-20(18)27-6-10-35-11-7-27/h2-5,14-15H,6-13H2,1H3,(H2,25,26,30,37).

What are the key properties of methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate?

methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate has a molecular weight of 529.58 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 17336538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).