N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide

C23H22ClFN4O4S2 — CID 135236881

About N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide (PubChem CID 135236881) has the molecular formula C23H22ClFN4O4S2 and a molecular weight of 537.04 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide
• PubChem CID: 135236881
• Molecular Formula: C23H22ClFN4O4S2
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.08
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CC1CCS(O)(O)S1
• InChI: InChI=1S/C23H22ClFN4O4S2/c1-2-33-21-10-19-16(9-20(21)29-22(30)8-15-5-6-35(31,32)34-15)23(13(11-26)12-27-19)28-14-3-4-18(25)17(24)7-14/h3-4,7,9-10,12,15,31-32H,2,5-6,8H2,1H3,(H,27,28)(H,29,30)
• InChIKey: XRHGGMAZJBDVRL-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 127.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
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-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide (CID 135236881) is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide is CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CC1CCS(O)(O)S1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide?

The InChIKey is XRHGGMAZJBDVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O4S2/c1-2-33-21-10-19-16(9-20(21)29-22(30)8-15-5-6-35(31,32)34-15)23(13(11-26)12-27-19)28-14-3-4-18(25)17(24)7-14/h3-4,7,9-10,12,15,31-32H,2,5-6,8H2,1H3,(H,27,28)(H,29,30).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide?

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide has a molecular weight of 537.04 g/mol, XLogP of 6.54, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(1,1-dihydroxydithiolan-3-yl)acetamide is sourced from PubChem (CID 135236881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).