3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(2-phenylethyl)propanamide

C26H29N5O4S — CID 156611061

About 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(2-phenylethyl)propanamide

3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(2-phenylethyl)propanamide (PubChem CID 156611061) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(2-phenylethyl)propanamide
• PubChem CID: 156611061
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(2-phenylethyl)propanamide
• SMILES: COCCNC(=O)CSC1=Nc2ccccc2C2=NC(=O)C(CCC(=O)NCCc3ccccc3)N12
• InChI: InChI=1S/C26H29N5O4S/c1-35-16-15-28-23(33)17-36-26-29-20-10-6-5-9-19(20)24-30-25(34)21(31(24)26)11-12-22(32)27-14-13-18-7-3-2-4-8-18/h2-10,21H,11-17H2,1H3,(H,27,32)(H,28,33)
• InChIKey: JTVQIPVXOSLCBQ-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(2-phenylethyl)propanamide (CID 156611061) is 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(2-phenylethyl)propanamide.

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

The canonical SMILES for 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(2-phenylethyl)propanamide is COCCNC(=O)CSC1=Nc2ccccc2C2=NC(=O)C(CCC(=O)NCCc3ccccc3)N12.

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

The InChIKey is JTVQIPVXOSLCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-35-16-15-28-23(33)17-36-26-29-20-10-6-5-9-19(20)24-30-25(34)21(31(24)26)11-12-22(32)27-14-13-18-7-3-2-4-8-18/h2-10,21H,11-17H2,1H3,(H,27,32)(H,28,33).

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

3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 507.62 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 156611061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).