9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one

C20H17BrN2O2S — CID 67450966

About 9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one

9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 67450966) has the molecular formula C20H17BrN2O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is 9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

• Compound Name: 9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
• PubChem CID: 67450966
• Molecular Formula: C20H17BrN2O2S
• Molecular Weight: 429.34 g/mol
• Exact Mass: 428.02
• IUPAC Name: 9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
• SMILES: CC[C@@H](N)c1ccc(-c2c(O)cc(Br)c3[nH]c(=O)c4sccc4c23)cc1
• InChI: InChI=1S/C20H17BrN2O2S/c1-2-14(22)10-3-5-11(6-4-10)16-15(24)9-13(21)18-17(16)12-7-8-26-19(12)20(25)23-18/h3-9,14,24H,2,22H2,1H3,(H,23,25)/t14-/m1/s1
• InChIKey: UIRHVIUNUQPHPA-CQSZACIVSA-N
• XLogP: 5.29
• TPSA: 79.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.34
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one?

The IUPAC name of 9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one (CID 67450966) is 9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one.

What is the SMILES notation for 9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one?

The canonical SMILES for 9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one is CC[C@@H](N)c1ccc(-c2c(O)cc(Br)c3[nH]c(=O)c4sccc4c23)cc1.

What is the InChIKey of 9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one?

The InChIKey is UIRHVIUNUQPHPA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17BrN2O2S/c1-2-14(22)10-3-5-11(6-4-10)16-15(24)9-13(21)18-17(16)12-7-8-26-19(12)20(25)23-18/h3-9,14,24H,2,22H2,1H3,(H,23,25)/t14-/m1/s1.

What are the key properties of 9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one?

9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 429.34 g/mol, XLogP of 5.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 67450966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).