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

C30H29FN6O5S2 — CID 99662090

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

N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 99662090) has the molecular formula C30H29FN6O5S2 and a molecular weight of 636.73 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[(2S)-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-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• PubChem CID: 99662090
• Molecular Formula: C30H29FN6O5S2
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.16
• IUPAC Name: N-[(4-fluorophenyl)methyl]-3-[(2S)-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=N[C@@H](CCC(=O)NCc4ccc(F)cc4)C(=O)N23)cc1
• InChI: InChI=1S/C30H29FN6O5S2/c31-21-9-5-20(6-10-21)17-34-26(38)14-13-25-29(40)37-28(35-25)23-3-1-2-4-24(23)36-30(37)43-18-27(39)33-16-15-19-7-11-22(12-8-19)44(32,41)42/h1-12,25H,13-18H2,(H,33,39)(H,34,38)(H2,32,41,42)/t25-/m0/s1
• InChIKey: WJXYKXXPTYKETN-VWLOTQADSA-N
• XLogP: 2.62
• TPSA: 163.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[(2S)-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-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (CID 99662090) is N-[(4-fluorophenyl)methyl]-3-[(2S)-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-[(4-fluorophenyl)methyl]-3-[(2S)-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-[(4-fluorophenyl)methyl]-3-[(2S)-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=N[C@@H](CCC(=O)NCc4ccc(F)cc4)C(=O)N23)cc1.

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

The InChIKey is WJXYKXXPTYKETN-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29FN6O5S2/c31-21-9-5-20(6-10-21)17-34-26(38)14-13-25-29(40)37-28(35-25)23-3-1-2-4-24(23)36-30(37)43-18-27(39)33-16-15-19-7-11-22(12-8-19)44(32,41)42/h1-12,25H,13-18H2,(H,33,39)(H,34,38)(H2,32,41,42)/t25-/m0/s1.

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

N-[(4-fluorophenyl)methyl]-3-[(2S)-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 636.73 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-3-[(2S)-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 99662090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).