ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate

C36H35Cl2N7O8S2 — CID 89376956

About ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate

ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate (PubChem CID 89376956) has the molecular formula C36H35Cl2N7O8S2 and a molecular weight of 828.76 g/mol. Its IUPAC name is ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate
• PubChem CID: 89376956
• Molecular Formula: C36H35Cl2N7O8S2
• Molecular Weight: 828.76 g/mol
• Exact Mass: 827.14
• IUPAC Name: ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate
• SMILES: CCNc1ccc(/N=C(\C(=O)Nc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)NC)ccc3Cl)ccc2Cl)c2nc3ccccc3c(=O)n2CC(=O)OCC)c(C)c1
• InChI: InChI=1S/C36H35Cl2N7O8S2/c1-5-40-22-11-16-28(21(3)17-22)41-33(34-42-29-10-8-7-9-25(29)36(48)45(34)20-32(46)53-6-2)35(47)43-30-18-24(13-14-26(30)37)55(51,52)44-31-19-23(12-15-27(31)38)54(49,50)39-4/h7-19,39-40,44H,5-6,20H2,1-4H3,(H,43,47)/b41-33-
• InChIKey: NTHDNCLUWVFCOL-AZOIZXLMSA-N
• XLogP: 5.48
• TPSA: 207.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.76
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate (CID 89376956) is ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate is CCNc1ccc(/N=C(\C(=O)Nc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)NC)ccc3Cl)ccc2Cl)c2nc3ccccc3c(=O)n2CC(=O)OCC)c(C)c1.

What is the InChIKey of ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate?

The InChIKey is NTHDNCLUWVFCOL-AZOIZXLMSA-N. The full InChI is InChI=1S/C36H35Cl2N7O8S2/c1-5-40-22-11-16-28(21(3)17-22)41-33(34-42-29-10-8-7-9-25(29)36(48)45(34)20-32(46)53-6-2)35(47)43-30-18-24(13-14-26(30)37)55(51,52)44-31-19-23(12-15-27(31)38)54(49,50)39-4/h7-19,39-40,44H,5-6,20H2,1-4H3,(H,43,47)/b41-33-.

What are the key properties of ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate?

ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate has a molecular weight of 828.76 g/mol, XLogP of 5.48, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[C-[[2-chloro-5-[[2-chloro-5-(methylsulfamoyl)phenyl]sulfamoyl]phenyl]carbamoyl]-N-[4-(ethylamino)-2-methylphenyl]carbonimidoyl]-4-oxoquinazolin-3-yl]acetate is sourced from PubChem (CID 89376956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).