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

C21H20ClFN2O2S — CID 118234953

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

9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-2-fluoro-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride (PubChem CID 118234953) has the molecular formula C21H20ClFN2O2S and a molecular weight of 418.92 g/mol. Its IUPAC name is 9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-2-fluoro-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-2-fluoro-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
• PubChem CID: 118234953
• Molecular Formula: C21H20ClFN2O2S
• Molecular Weight: 418.92 g/mol
• Exact Mass: 418.09
• IUPAC Name: 9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-2-fluoro-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
• SMILES: Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1sc(F)cc12.Cl
• InChI: InChI=1S/C21H19FN2O2S.ClH/c1-10-7-15(25)17(13-5-3-12(4-6-13)11(2)9-23)18-14-8-16(22)27-20(14)21(26)24-19(10)18;/h3-8,11,25H,9,23H2,1-2H3,(H,24,26);1H/t11-;/m0./s1
• InChIKey: VWHQTSLTGYJHIN-MERQFXBCSA-N
• XLogP: 5.05
• TPSA: 79.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.92
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-2-fluoro-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride (CID 118234953) is 9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-2-fluoro-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride.

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

The canonical SMILES for 9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-2-fluoro-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride is Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1sc(F)cc12.Cl.

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

The InChIKey is VWHQTSLTGYJHIN-MERQFXBCSA-N. The full InChI is InChI=1S/C21H19FN2O2S.ClH/c1-10-7-15(25)17(13-5-3-12(4-6-13)11(2)9-23)18-14-8-16(22)27-20(14)21(26)24-19(10)18;/h3-8,11,25H,9,23H2,1-2H3,(H,24,26);1H/t11-;/m0./s1.

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

9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-2-fluoro-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride has a molecular weight of 418.92 g/mol, XLogP of 5.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-2-fluoro-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride is sourced from PubChem (CID 118234953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).