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

C23H21BrN4O4S — CID 5104211

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

2-amino-4-(5-bromothiophen-2-yl)-1-(4-methoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 5104211) has the molecular formula C23H21BrN4O4S and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-amino-4-(5-bromothiophen-2-yl)-1-(4-methoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(5-bromothiophen-2-yl)-1-(4-methoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 5104211
• Molecular Formula: C23H21BrN4O4S
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.05
• IUPAC Name: 2-amino-4-(5-bromothiophen-2-yl)-1-(4-methoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COc1ccc(N2C(N)=C(C#N)C(c3ccc(Br)s3)C3=C2CC(C)(C)CC3=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H21BrN4O4S/c1-23(2)9-16-21(17(29)10-23)20(18-6-7-19(24)33-18)13(11-25)22(26)27(16)14-5-4-12(32-3)8-15(14)28(30)31/h4-8,20H,9-10,26H2,1-3H3
• InChIKey: XIPGREIRXYYYIT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 122.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-amino-4-(5-bromothiophen-2-yl)-1-(4-methoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-(5-bromothiophen-2-yl)-1-(4-methoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 5104211) is 2-amino-4-(5-bromothiophen-2-yl)-1-(4-methoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-(5-bromothiophen-2-yl)-1-(4-methoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(N2C(N)=C(C#N)C(c3ccc(Br)s3)C3=C2CC(C)(C)CC3=O)c([N+](=O)[O-])c1.

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

The InChIKey is XIPGREIRXYYYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O4S/c1-23(2)9-16-21(17(29)10-23)20(18-6-7-19(24)33-18)13(11-25)22(26)27(16)14-5-4-12(32-3)8-15(14)28(30)31/h4-8,20H,9-10,26H2,1-3H3.

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

2-amino-4-(5-bromothiophen-2-yl)-1-(4-methoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 529.42 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(5-bromothiophen-2-yl)-1-(4-methoxy-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 5104211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).