9-[3-fluoro-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one

C23H23FN2O2S — CID 123187665

About 9-[3-fluoro-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one

9-[3-fluoro-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 123187665) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is 9-[3-fluoro-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

• Compound Name: 9-[3-fluoro-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
• PubChem CID: 123187665
• Molecular Formula: C23H23FN2O2S
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.15
• IUPAC Name: 9-[3-fluoro-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
• SMILES: CNCC(C)(C)c1ccc(-c2c(O)cc(C)c3[nH]c(=O)c4sccc4c23)cc1F
• InChI: InChI=1S/C23H23FN2O2S/c1-12-9-17(27)18(19-14-7-8-29-21(14)22(28)26-20(12)19)13-5-6-15(16(24)10-13)23(2,3)11-25-4/h5-10,25,27H,11H2,1-4H3,(H,26,28)
• InChIKey: QZGHBXLQJSZWLQ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 65.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[3-fluoro-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one (CID 123187665) is 9-[3-fluoro-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one.

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

The canonical SMILES for 9-[3-fluoro-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one is CNCC(C)(C)c1ccc(-c2c(O)cc(C)c3[nH]c(=O)c4sccc4c23)cc1F.

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

The InChIKey is QZGHBXLQJSZWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-12-9-17(27)18(19-14-7-8-29-21(14)22(28)26-20(12)19)13-5-6-15(16(24)10-13)23(2,3)11-25-4/h5-10,25,27H,11H2,1-4H3,(H,26,28).

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

9-[3-fluoro-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 410.51 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-fluoro-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 123187665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).