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

C25H21N5O5S — CID 163336569

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

N-(furan-2-ylmethyl)-3-[5-[(3-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (PubChem CID 163336569) has the molecular formula C25H21N5O5S and a molecular weight of 503.54 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[5-[(3-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-3-[5-[(3-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• PubChem CID: 163336569
• Molecular Formula: C25H21N5O5S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.13
• IUPAC Name: N-(furan-2-ylmethyl)-3-[5-[(3-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• SMILES: O=C(CCC1C(=O)N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N21)NCc1ccco1
• InChI: InChI=1S/C25H21N5O5S/c31-22(26-14-18-7-4-12-35-18)11-10-21-24(32)28-23-19-8-1-2-9-20(19)27-25(29(21)23)36-15-16-5-3-6-17(13-16)30(33)34/h1-9,12-13,21H,10-11,14-15H2,(H,26,31)
• InChIKey: MKSZUSUDVGCKMJ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 130.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	4.18
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-(furan-2-ylmethyl)-3-[5-[(3-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

The IUPAC name of N-(furan-2-ylmethyl)-3-[5-[(3-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (CID 163336569) is N-(furan-2-ylmethyl)-3-[5-[(3-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

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

The canonical SMILES for N-(furan-2-ylmethyl)-3-[5-[(3-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is O=C(CCC1C(=O)N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N21)NCc1ccco1.

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

The InChIKey is MKSZUSUDVGCKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5S/c31-22(26-14-18-7-4-12-35-18)11-10-21-24(32)28-23-19-8-1-2-9-20(19)27-25(29(21)23)36-15-16-5-3-6-17(13-16)30(33)34/h1-9,12-13,21H,10-11,14-15H2,(H,26,31).

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

N-(furan-2-ylmethyl)-3-[5-[(3-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide has a molecular weight of 503.54 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-3-[5-[(3-nitrophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is sourced from PubChem (CID 163336569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).