2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide

C28H27N5O4S — CID 163335754

About 2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide

2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide (PubChem CID 163335754) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide
• PubChem CID: 163335754
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: 2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide
• SMILES: CCC(SC1=Nc2ccccc2C2=NC(=O)C(CC(=O)NCc3ccco3)N12)C(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C28H27N5O4S/c1-3-23(27(36)30-18-9-6-8-17(2)14-18)38-28-31-21-12-5-4-11-20(21)25-32-26(35)22(33(25)28)15-24(34)29-16-19-10-7-13-37-19/h4-14,22-23H,3,15-16H2,1-2H3,(H,29,34)(H,30,36)
• InChIKey: QLUQMEGEDLMPHF-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 116.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide?

The IUPAC name of 2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide (CID 163335754) is 2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide.

What is the SMILES notation for 2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide?

The canonical SMILES for 2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide is CCC(SC1=Nc2ccccc2C2=NC(=O)C(CC(=O)NCc3ccco3)N12)C(=O)Nc1cccc(C)c1.

What is the InChIKey of 2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide?

The InChIKey is QLUQMEGEDLMPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-3-23(27(36)30-18-9-6-8-17(2)14-18)38-28-31-21-12-5-4-11-20(21)25-32-26(35)22(33(25)28)15-24(34)29-16-19-10-7-13-37-19/h4-14,22-23H,3,15-16H2,1-2H3,(H,29,34)(H,30,36).

What are the key properties of 2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide?

2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide has a molecular weight of 529.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide is sourced from PubChem (CID 163335754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).