N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide

C22H18ClFN4O3S2 — CID 135236491

About N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide (PubChem CID 135236491) has the molecular formula C22H18ClFN4O3S2 and a molecular weight of 505.00 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide
• PubChem CID: 135236491
• Molecular Formula: C22H18ClFN4O3S2
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.05
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C1CSS(=O)C1
• InChI: InChI=1S/C22H18ClFN4O3S2/c1-2-31-20-7-18-15(6-19(20)28-22(29)13-10-32-33(30)11-13)21(12(8-25)9-26-18)27-14-3-4-17(24)16(23)5-14/h3-7,9,13H,2,10-11H2,1H3,(H,26,27)(H,28,29)
• InChIKey: FWLXUMYBRNKBRE-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide (CID 135236491) is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide is CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C1CSS(=O)C1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide?

The InChIKey is FWLXUMYBRNKBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3S2/c1-2-31-20-7-18-15(6-19(20)28-22(29)13-10-32-33(30)11-13)21(12(8-25)9-26-18)27-14-3-4-17(24)16(23)5-14/h3-7,9,13H,2,10-11H2,1H3,(H,26,27)(H,28,29).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide?

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide has a molecular weight of 505.00 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-1-oxodithiolane-4-carboxamide is sourced from PubChem (CID 135236491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).