2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C25H24F3N3OS — CID 4227008

About 2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4227008) has the molecular formula C25H24F3N3OS and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4227008
• Molecular Formula: C25H24F3N3OS
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.16
• IUPAC Name: 2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: CCCCc1ccc(C2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)s1
• InChI: InChI=1S/C25H24F3N3OS/c1-2-3-8-17-11-12-21(33-17)22-18(14-29)24(30)31(19-9-5-10-20(32)23(19)22)16-7-4-6-15(13-16)25(26,27)28/h4,6-7,11-13,22H,2-3,5,8-10,30H2,1H3
• InChIKey: PVEXHTFZNPYBDU-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	6.41
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)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4227008) is 2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCCCc1ccc(C2C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CCC3)s1.

What is the InChIKey of 2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is PVEXHTFZNPYBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3OS/c1-2-3-8-17-11-12-21(33-17)22-18(14-29)24(30)31(19-9-5-10-20(32)23(19)22)16-7-4-6-15(13-16)25(26,27)28/h4,6-7,11-13,22H,2-3,5,8-10,30H2,1H3.

What are the key properties of 2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-amino-4-(5-butylthiophen-2-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 471.55 g/mol, XLogP of 6.41, 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)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4227008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).