9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one

C25H27FN2O2S — CID 67448754

About 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one

9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 67448754) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

• Compound Name: 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
• PubChem CID: 67448754
• Molecular Formula: C25H27FN2O2S
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.18
• IUPAC Name: 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
• SMILES: Cc1cc(O)c(-c2ccc(C(CN(C)C)C(C)C)c(F)c2)c2c1[nH]c(=O)c1sccc12
• InChI: InChI=1S/C25H27FN2O2S/c1-13(2)18(12-28(4)5)16-7-6-15(11-19(16)26)21-20(29)10-14(3)23-22(21)17-8-9-31-24(17)25(30)27-23/h6-11,13,18,29H,12H2,1-5H3,(H,27,30)
• InChIKey: IFYZYTLJZNUWEE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

The IUPAC name of 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one (CID 67448754) is 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one.

What is the SMILES notation for 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

The canonical SMILES for 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one is Cc1cc(O)c(-c2ccc(C(CN(C)C)C(C)C)c(F)c2)c2c1[nH]c(=O)c1sccc12.

What is the InChIKey of 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

The InChIKey is IFYZYTLJZNUWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c1-13(2)18(12-28(4)5)16-7-6-15(11-19(16)26)21-20(29)10-14(3)23-22(21)17-8-9-31-24(17)25(30)27-23/h6-11,13,18,29H,12H2,1-5H3,(H,27,30).

What are the key properties of 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 438.57 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]-3-fluorophenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 67448754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).