9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one

C25H28N2O2S — CID 67449680

About 9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one

9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 67449680) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

• Compound Name: 9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
• PubChem CID: 67449680
• Molecular Formula: C25H28N2O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.19
• IUPAC Name: 9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
• SMILES: CCC(CC)(CN)c1ccc(-c2c(OC)cc(C)c3[nH]c(=O)c4sccc4c23)cc1
• InChI: InChI=1S/C25H28N2O2S/c1-5-25(6-2,14-26)17-9-7-16(8-10-17)20-19(29-4)13-15(3)22-21(20)18-11-12-30-23(18)24(28)27-22/h7-13H,5-6,14,26H2,1-4H3,(H,27,28)
• InChIKey: AKYWESRXKMVCBM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 68.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

The IUPAC name of 9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one (CID 67449680) is 9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one.

What is the SMILES notation for 9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

The canonical SMILES for 9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one is CCC(CC)(CN)c1ccc(-c2c(OC)cc(C)c3[nH]c(=O)c4sccc4c23)cc1.

What is the InChIKey of 9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

The InChIKey is AKYWESRXKMVCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-5-25(6-2,14-26)17-9-7-16(8-10-17)20-19(29-4)13-15(3)22-21(20)18-11-12-30-23(18)24(28)27-22/h7-13H,5-6,14,26H2,1-4H3,(H,27,28).

What are the key properties of 9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 420.58 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-(aminomethyl)pentan-3-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 67449680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).