N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide

C28H25N5O5S — CID 163335740

About N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide

N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (PubChem CID 163335740) has the molecular formula C28H25N5O5S and a molecular weight of 543.61 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• PubChem CID: 163335740
• Molecular Formula: C28H25N5O5S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.16
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• SMILES: COc1ccccc1CNC(=O)CCC1C(=O)N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N21
• InChI: InChI=1S/C28H25N5O5S/c1-38-24-9-5-2-6-19(24)16-29-25(34)15-14-23-27(35)31-26-21-7-3-4-8-22(21)30-28(32(23)26)39-17-18-10-12-20(13-11-18)33(36)37/h2-13,23H,14-17H2,1H3,(H,29,34)
• InChIKey: KARVPWLZCGMVMK-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 126.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

The IUPAC name of N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (CID 163335740) is N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is COc1ccccc1CNC(=O)CCC1C(=O)N=C2c3ccccc3N=C(SCc3ccc([N+](=O)[O-])cc3)N21.

What is the InChIKey of N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

The InChIKey is KARVPWLZCGMVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5S/c1-38-24-9-5-2-6-19(24)16-29-25(34)15-14-23-27(35)31-26-21-7-3-4-8-22(21)30-28(32(23)26)39-17-18-10-12-20(13-11-18)33(36)37/h2-13,23H,14-17H2,1H3,(H,29,34).

What are the key properties of N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide has a molecular weight of 543.61 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-3-[5-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is sourced from PubChem (CID 163335740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).