3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C20H12ClN3OS2 — CID 2840567

About 3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 2840567) has the molecular formula C20H12ClN3OS2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 2840567
• Molecular Formula: C20H12ClN3OS2
• Molecular Weight: 409.92 g/mol
• Exact Mass: 409.01
• IUPAC Name: 3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: COc1ccc2cc(C=C(C#N)c3nc(-c4cccs4)cs3)c(Cl)nc2c1
• InChI: InChI=1S/C20H12ClN3OS2/c1-25-15-5-4-12-7-13(19(21)23-16(12)9-15)8-14(10-22)20-24-17(11-27-20)18-3-2-6-26-18/h2-9,11H,1H3
• InChIKey: JYHGPARTZYYMOA-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 58.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.92
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 2840567) is 3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1ccc2cc(C=C(C#N)c3nc(-c4cccs4)cs3)c(Cl)nc2c1.

What is the InChIKey of 3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is JYHGPARTZYYMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3OS2/c1-25-15-5-4-12-7-13(19(21)23-16(12)9-15)8-14(10-22)20-24-17(11-27-20)18-3-2-6-26-18/h2-9,11H,1H3.

What are the key properties of 3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 409.92 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-7-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2840567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).