2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C26H28FN3OS — CID 3665208

About 2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3665208) has the molecular formula C26H28FN3OS and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 3665208
• Molecular Formula: C26H28FN3OS
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.19
• IUPAC Name: 2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CCCCc1ccc(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)s1
• InChI: InChI=1S/C26H28FN3OS/c1-4-5-6-18-11-12-22(32-18)23-19(15-28)25(29)30(17-9-7-16(27)8-10-17)20-13-26(2,3)14-21(31)24(20)23/h7-12,23H,4-6,13-14,29H2,1-3H3
• InChIKey: YFQMLFQBKPXMNE-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3665208) is 2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCCCc1ccc(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CC(C)(C)C3)s1.

What is the InChIKey of 2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is YFQMLFQBKPXMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3OS/c1-4-5-6-18-11-12-22(32-18)23-19(15-28)25(29)30(17-9-7-16(27)8-10-17)20-13-26(2,3)14-21(31)24(20)23/h7-12,23H,4-6,13-14,29H2,1-3H3.

What are the key properties of 2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 449.60 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(5-butylthiophen-2-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3665208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).