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

C23H24ClFN2O2S — CID 159562907

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

9-[3-fluoro-4-[1-(methylamino)propan-2-yl]phenyl]-8-(hydroxymethyl)-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride (PubChem CID 159562907) has the molecular formula C23H24ClFN2O2S and a molecular weight of 446.98 g/mol. Its IUPAC name is 9-[3-fluoro-4-[1-(methylamino)propan-2-yl]phenyl]-8-(hydroxymethyl)-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 9-[3-fluoro-4-[1-(methylamino)propan-2-yl]phenyl]-8-(hydroxymethyl)-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
• PubChem CID: 159562907
• Molecular Formula: C23H24ClFN2O2S
• Molecular Weight: 446.98 g/mol
• Exact Mass: 446.12
• IUPAC Name: 9-[3-fluoro-4-[1-(methylamino)propan-2-yl]phenyl]-8-(hydroxymethyl)-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
• SMILES: CNCC(C)c1ccc(-c2c(CO)cc(C)c3[nH]c(=O)c4sccc4c23)cc1F.Cl
• InChI: InChI=1S/C23H23FN2O2S.ClH/c1-12-8-15(11-27)19(14-4-5-16(18(24)9-14)13(2)10-25-3)20-17-6-7-29-22(17)23(28)26-21(12)20;/h4-9,13,25,27H,10-11H2,1-3H3,(H,26,28);1H
• InChIKey: SFRDWFDHIVSWQQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 65.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.98
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[3-fluoro-4-[1-(methylamino)propan-2-yl]phenyl]-8-(hydroxymethyl)-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride (CID 159562907) is 9-[3-fluoro-4-[1-(methylamino)propan-2-yl]phenyl]-8-(hydroxymethyl)-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride.

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

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

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

The InChIKey is SFRDWFDHIVSWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S.ClH/c1-12-8-15(11-27)19(14-4-5-16(18(24)9-14)13(2)10-25-3)20-17-6-7-29-22(17)23(28)26-21(12)20;/h4-9,13,25,27H,10-11H2,1-3H3,(H,26,28);1H.

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

9-[3-fluoro-4-[1-(methylamino)propan-2-yl]phenyl]-8-(hydroxymethyl)-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-fluoro-4-[1-(methylamino)propan-2-yl]phenyl]-8-(hydroxymethyl)-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride is sourced from PubChem (CID 159562907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).