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

C24H24ClFN4O6S2 — CID 135236877

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

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-2-(2,2-dihydroxydithiolan-3-yl)acetamide (PubChem CID 135236877) has the molecular formula C24H24ClFN4O6S2 and a molecular weight of 583.06 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-2-(2,2-dihydroxydithiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-2-(2,2-dihydroxydithiolan-3-yl)acetamide
• PubChem CID: 135236877
• Molecular Formula: C24H24ClFN4O6S2
• Molecular Weight: 583.06 g/mol
• Exact Mass: 582.08
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-2-(2,2-dihydroxydithiolan-3-yl)acetamide
• SMILES: N#Cc1cnc2cc(OCC(O)CO)c(NC(=O)CC3CCSS3(O)O)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C24H24ClFN4O6S2/c25-18-5-14(1-2-19(18)26)29-24-13(9-27)10-28-20-8-22(36-12-15(32)11-31)21(7-17(20)24)30-23(33)6-16-3-4-37-38(16,34)35/h1-2,5,7-8,10,15-16,31-32,34-35H,3-4,6,11-12H2,(H,28,29)(H,30,33)
• InChIKey: OVDTXNJFWOARGI-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 167.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-(2,3-dihydroxypropoxy)quinolin-6-yl]-2-(2,2-dihydroxydithiolan-3-yl)acetamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-2-(2,2-dihydroxydithiolan-3-yl)acetamide (CID 135236877) is N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-2-(2,2-dihydroxydithiolan-3-yl)acetamide.

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

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-2-(2,2-dihydroxydithiolan-3-yl)acetamide is N#Cc1cnc2cc(OCC(O)CO)c(NC(=O)CC3CCSS3(O)O)cc2c1Nc1ccc(F)c(Cl)c1.

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

The InChIKey is OVDTXNJFWOARGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O6S2/c25-18-5-14(1-2-19(18)26)29-24-13(9-27)10-28-20-8-22(36-12-15(32)11-31)21(7-17(20)24)30-23(33)6-16-3-4-37-38(16,34)35/h1-2,5,7-8,10,15-16,31-32,34-35H,3-4,6,11-12H2,(H,28,29)(H,30,33).

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

N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-2-(2,2-dihydroxydithiolan-3-yl)acetamide has a molecular weight of 583.06 g/mol, XLogP of 4.87, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(2,3-dihydroxypropoxy)quinolin-6-yl]-2-(2,2-dihydroxydithiolan-3-yl)acetamide is sourced from PubChem (CID 135236877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).