3-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide

C32H33N5O3S — CID 46369629

About 3-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide

3-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide (PubChem CID 46369629) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is 3-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide
• PubChem CID: 46369629
• Molecular Formula: C32H33N5O3S
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.23
• IUPAC Name: 3-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide
• SMILES: CC(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCCc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C32H33N5O3S/c1-21(2)23-12-14-24(15-13-23)34-29(39)20-41-32-36-26-11-7-6-10-25(26)30-35-27(31(40)37(30)32)16-17-28(38)33-19-18-22-8-4-3-5-9-22/h3-15,21,27H,16-20H2,1-2H3,(H,33,38)(H,34,39)
• InChIKey: OLQNAJSUWGGBCK-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide (CID 46369629) is 3-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide.

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

The canonical SMILES for 3-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide is CC(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCCc4ccccc4)C(=O)N23)cc1.

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

The InChIKey is OLQNAJSUWGGBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-21(2)23-12-14-24(15-13-23)34-29(39)20-41-32-36-26-11-7-6-10-25(26)30-35-27(31(40)37(30)32)16-17-28(38)33-19-18-22-8-4-3-5-9-22/h3-15,21,27H,16-20H2,1-2H3,(H,33,38)(H,34,39).

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

3-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 567.72 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 46369629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).