9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one

C26H30N2O2S — CID 67452462

About 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one

9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 67452462) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

• Compound Name: 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
• PubChem CID: 67452462
• Molecular Formula: C26H30N2O2S
• Molecular Weight: 434.61 g/mol
• Exact Mass: 434.20
• IUPAC Name: 9-[4-[1-(dimethylamino)-3-methylbutan-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(CN(C)C)C(C)C)cc1
• InChI: InChI=1S/C26H30N2O2S/c1-15(2)20(14-28(4)5)17-7-9-18(10-8-17)22-21(30-6)13-16(3)24-23(22)19-11-12-31-25(19)26(29)27-24/h7-13,15,20H,14H2,1-6H3,(H,27,29)
• InChIKey: CYPGOUKOOALODJ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

The IUPAC name of 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one (CID 67452462) is 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one.

What is the SMILES notation for 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

The canonical SMILES for 9-[4-[1-(dimethylamino)-3-methylbutan-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(CN(C)C)C(C)C)cc1.

What is the InChIKey of 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

The InChIKey is CYPGOUKOOALODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-15(2)20(14-28(4)5)17-7-9-18(10-8-17)22-21(30-6)13-16(3)24-23(22)19-11-12-31-25(19)26(29)27-24/h7-13,15,20H,14H2,1-6H3,(H,27,29).

What are the key properties of 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one?

9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 434.61 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[1-(dimethylamino)-3-methylbutan-2-yl]phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 67452462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).