N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

C30H30N6O5S2 — CID 46369575

About N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 46369575) has the molecular formula C30H30N6O5S2 and a molecular weight of 618.74 g/mol. Its IUPAC name is N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• PubChem CID: 46369575
• Molecular Formula: C30H30N6O5S2
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.17
• IUPAC Name: N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• SMILES: NS(=O)(=O)c1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C30H30N6O5S2/c31-43(40,41)22-12-10-20(11-13-22)16-17-32-27(38)19-42-30-35-24-9-5-4-8-23(24)28-34-25(29(39)36(28)30)14-15-26(37)33-18-21-6-2-1-3-7-21/h1-13,25H,14-19H2,(H,32,38)(H,33,37)(H2,31,40,41)
• InChIKey: LLBLTLDFJHSDFL-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 163.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The IUPAC name of N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (CID 46369575) is N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

What is the SMILES notation for N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The canonical SMILES for N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is NS(=O)(=O)c1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccccc4)C(=O)N23)cc1.

What is the InChIKey of N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The InChIKey is LLBLTLDFJHSDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O5S2/c31-43(40,41)22-12-10-20(11-13-22)16-17-32-27(38)19-42-30-35-24-9-5-4-8-23(24)28-34-25(29(39)36(28)30)14-15-26(37)33-18-21-6-2-1-3-7-21/h1-13,25H,14-19H2,(H,32,38)(H,33,37)(H2,31,40,41).

What are the key properties of N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 618.74 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 46369575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).