(4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C23H21ClN4O3S — CID 25300809

About (4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 25300809) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is (4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 25300809
• Molecular Formula: C23H21ClN4O3S
• Molecular Weight: 468.97 g/mol
• Exact Mass: 468.10
• IUPAC Name: (4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1ccc(Cl)cc1N1C(N)=C(C#N)[C@H](c2ccc([N+](=O)[O-])s2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C23H21ClN4O3S/c1-12-4-5-13(24)8-15(12)27-16-9-23(2,3)10-17(29)21(16)20(14(11-25)22(27)26)18-6-7-19(32-18)28(30)31/h4-8,20H,9-10,26H2,1-3H3/t20-/m1/s1
• InChIKey: JZTHHHMCEVAGPF-HXUWFJFHSA-N
• XLogP: 5.56
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.97
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 25300809) is (4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for (4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1ccc(Cl)cc1N1C(N)=C(C#N)[C@H](c2ccc([N+](=O)[O-])s2)C2=C1CC(C)(C)CC2=O.

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

The InChIKey is JZTHHHMCEVAGPF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-12-4-5-13(24)8-15(12)27-16-9-23(2,3)10-17(29)21(16)20(14(11-25)22(27)26)18-6-7-19(32-18)28(30)31/h4-8,20H,9-10,26H2,1-3H3/t20-/m1/s1.

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

(4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 468.97 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-1-(5-chloro-2-methylphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 25300809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).