3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione

C26H23FN4O5S2 — CID 160807279

About 3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione

3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione (PubChem CID 160807279) has the molecular formula C26H23FN4O5S2 and a molecular weight of 554.63 g/mol. Its IUPAC name is 3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione
• PubChem CID: 160807279
• Molecular Formula: C26H23FN4O5S2
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.11
• IUPAC Name: 3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione
• SMILES: Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3c(=O)[nH]c4cc(C5=NCCN5C)ccc4c3=O)c(F)c2)s1
• InChI: InChI=1S/C26H23FN4O5S2/c1-15-3-8-23(37-15)38(35,36)14-18(32)11-16-4-7-22(20(27)12-16)31-25(33)19-6-5-17(13-21(19)29-26(31)34)24-28-9-10-30(24)2/h3-8,12-13H,9-11,14H2,1-2H3,(H,29,34)
• InChIKey: GGTVLHMZARWZRO-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 121.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione (CID 160807279) is 3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione.

What is the SMILES notation for 3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione?

The canonical SMILES for 3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione is Cc1ccc(S(=O)(=O)CC(=O)Cc2ccc(-n3c(=O)[nH]c4cc(C5=NCCN5C)ccc4c3=O)c(F)c2)s1.

What is the InChIKey of 3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione?

The InChIKey is GGTVLHMZARWZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5S2/c1-15-3-8-23(37-15)38(35,36)14-18(32)11-16-4-7-22(20(27)12-16)31-25(33)19-6-5-17(13-21(19)29-26(31)34)24-28-9-10-30(24)2/h3-8,12-13H,9-11,14H2,1-2H3,(H,29,34).

What are the key properties of 3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione?

3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione has a molecular weight of 554.63 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-(1-methyl-4,5-dihydroimidazol-2-yl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 160807279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).