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

C25H28N2O2S — CID 67450415

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

9-[4-[4-(dimethylamino)butan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 67450415) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 9-[4-[4-(dimethylamino)butan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

• Compound Name: 9-[4-[4-(dimethylamino)butan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
• PubChem CID: 67450415
• Molecular Formula: C25H28N2O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.19
• IUPAC Name: 9-[4-[4-(dimethylamino)butan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
• SMILES: COc1cc(C)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C(C)CCN(C)C)cc1
• InChI: InChI=1S/C25H28N2O2S/c1-15(10-12-27(3)4)17-6-8-18(9-7-17)21-20(29-5)14-16(2)23-22(21)19-11-13-30-24(19)25(28)26-23/h6-9,11,13-15H,10,12H2,1-5H3,(H,26,28)
• InChIKey: WTFZNXDXZDGLMQ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• 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	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-(dimethylamino)butan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one (CID 67450415) is 9-[4-[4-(dimethylamino)butan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one.

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

The canonical SMILES for 9-[4-[4-(dimethylamino)butan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one is COc1cc(C)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C(C)CCN(C)C)cc1.

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

The InChIKey is WTFZNXDXZDGLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-15(10-12-27(3)4)17-6-8-18(9-7-17)21-20(29-5)14-16(2)23-22(21)19-11-13-30-24(19)25(28)26-23/h6-9,11,13-15H,10,12H2,1-5H3,(H,26,28).

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

9-[4-[4-(dimethylamino)butan-2-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 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(dimethylamino)butan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 67450415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).