(4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C24H24FN3OS — CID 1035865

About (4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1035865) has the molecular formula C24H24FN3OS and a molecular weight of 421.54 g/mol. Its IUPAC name is (4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 1035865
• Molecular Formula: C24H24FN3OS
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.16
• IUPAC Name: (4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: CC(C)(C)c1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3F)C3=C2C(=O)CCC3)s1
• InChI: InChI=1S/C24H24FN3OS/c1-24(2,3)20-12-11-19(30-20)21-14(13-26)23(27)28(16-8-5-4-7-15(16)25)17-9-6-10-18(29)22(17)21/h4-5,7-8,11-12,21H,6,9-10,27H2,1-3H3/t21-/m1/s1
• InChIKey: BUSNFOBDALBLIF-OAQYLSRUSA-N
• XLogP: 5.49
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1035865) is (4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(C)(C)c1ccc([C@H]2C(C#N)=C(N)N(c3ccccc3F)C3=C2C(=O)CCC3)s1.

What is the InChIKey of (4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is BUSNFOBDALBLIF-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24FN3OS/c1-24(2,3)20-12-11-19(30-20)21-14(13-26)23(27)28(16-8-5-4-7-15(16)25)17-9-6-10-18(29)22(17)21/h4-5,7-8,11-12,21H,6,9-10,27H2,1-3H3/t21-/m1/s1.

What are the key properties of (4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

(4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 421.54 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-(5-tert-butylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1035865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).