N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide

C30H26ClFN4O4S2 — CID 135236876

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide (PubChem CID 135236876) has the molecular formula C30H26ClFN4O4S2 and a molecular weight of 625.15 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide
• PubChem CID: 135236876
• Molecular Formula: C30H26ClFN4O4S2
• Molecular Weight: 625.15 g/mol
• Exact Mass: 624.11
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1=O
• InChI: InChI=1S/C30H26ClFN4O4S2/c1-2-39-28-14-25-23(13-26(28)36-29(37)12-22-8-9-41-42(22)38)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)40-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
• InChIKey: PTRDXTKIYDZKLI-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.15
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide (CID 135236876) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1=O.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide?

The InChIKey is PTRDXTKIYDZKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O4S2/c1-2-39-28-14-25-23(13-26(28)36-29(37)12-22-8-9-41-42(22)38)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)40-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37).

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide has a molecular weight of 625.15 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-(2-oxodithiolan-3-yl)acetamide is sourced from PubChem (CID 135236876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).