4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile

C20H12Cl2N4O3S — CID 155927986

About 4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile

4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile (PubChem CID 155927986) has the molecular formula C20H12Cl2N4O3S and a molecular weight of 459.31 g/mol. Its IUPAC name is 4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile
• PubChem CID: 155927986
• Molecular Formula: C20H12Cl2N4O3S
• Molecular Weight: 459.31 g/mol
• Exact Mass: 458.00
• IUPAC Name: 4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile
• SMILES: CNC1=C([N+](=O)[O-])C(c2cc3ccc(Cl)cc3nc2Cl)C(C#N)=C(c2cccs2)O1
• InChI: InChI=1S/C20H12Cl2N4O3S/c1-24-20-17(26(27)28)16(13(9-23)18(29-20)15-3-2-6-30-15)12-7-10-4-5-11(21)8-14(10)25-19(12)22/h2-8,16,24H,1H3
• InChIKey: YTRBGNGIIPQODK-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 101.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.31
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile?

The IUPAC name of 4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile (CID 155927986) is 4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile.

What is the SMILES notation for 4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile?

The canonical SMILES for 4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile is CNC1=C([N+](=O)[O-])C(c2cc3ccc(Cl)cc3nc2Cl)C(C#N)=C(c2cccs2)O1.

What is the InChIKey of 4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile?

The InChIKey is YTRBGNGIIPQODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N4O3S/c1-24-20-17(26(27)28)16(13(9-23)18(29-20)15-3-2-6-30-15)12-7-10-4-5-11(21)8-14(10)25-19(12)22/h2-8,16,24H,1H3.

What are the key properties of 4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile?

4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile has a molecular weight of 459.31 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,7-dichloroquinolin-3-yl)-6-(methylamino)-5-nitro-2-thiophen-2-yl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 155927986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).