3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide

C30H28FN5O4S — CID 98354439

About 3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide

3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 98354439) has the molecular formula C30H28FN5O4S and a molecular weight of 573.65 g/mol. Its IUPAC name is 3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
• PubChem CID: 98354439
• Molecular Formula: C30H28FN5O4S
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.18
• IUPAC Name: 3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
• SMILES: CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCc4ccc(F)cc4)C(=O)N23)cc1
• InChI: InChI=1S/C30H28FN5O4S/c1-2-40-22-13-11-21(12-14-22)33-27(38)18-41-30-35-24-6-4-3-5-23(24)28-34-25(29(39)36(28)30)15-16-26(37)32-17-19-7-9-20(31)10-8-19/h3-14,25H,2,15-18H2,1H3,(H,32,37)(H,33,38)/t25-/m1/s1
• InChIKey: PEFITKVMFKILRF-RUZDIDTESA-N
• XLogP: 4.65
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The IUPAC name of 3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 98354439) is 3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide.

What is the SMILES notation for 3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide?

The canonical SMILES for 3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide is CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CCC(=O)NCc4ccc(F)cc4)C(=O)N23)cc1.

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

The InChIKey is PEFITKVMFKILRF-RUZDIDTESA-N. The full InChI is InChI=1S/C30H28FN5O4S/c1-2-40-22-13-11-21(12-14-22)33-27(38)18-41-30-35-24-6-4-3-5-23(24)28-34-25(29(39)36(28)30)15-16-26(37)32-17-19-7-9-20(31)10-8-19/h3-14,25H,2,15-18H2,1H3,(H,32,37)(H,33,38)/t25-/m1/s1.

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

3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 573.65 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 98354439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).