2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C28H24FN5O4S — CID 4258827

About 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 4258827) has the molecular formula C28H24FN5O4S and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• PubChem CID: 4258827
• Molecular Formula: C28H24FN5O4S
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.15
• IUPAC Name: 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(F)cc4)N3C2=O)cc1
• InChI: InChI=1S/C28H24FN5O4S/c1-38-20-12-6-17(7-13-20)15-30-24(35)14-23-27(37)34-26(32-23)21-4-2-3-5-22(21)33-28(34)39-16-25(36)31-19-10-8-18(29)9-11-19/h2-13,23H,14-16H2,1H3,(H,30,35)(H,31,36)
• InChIKey: GCTVIGSTOPRIQB-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 4258827) is 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)Nc4ccc(F)cc4)N3C2=O)cc1.

What is the InChIKey of 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The InChIKey is GCTVIGSTOPRIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4S/c1-38-20-12-6-17(7-13-20)15-30-24(35)14-23-27(37)34-26(32-23)21-4-2-3-5-22(21)33-28(34)39-16-25(36)31-19-10-8-18(29)9-11-19/h2-13,23H,14-16H2,1H3,(H,30,35)(H,31,36).

What are the key properties of 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 545.60 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 4258827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).