N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide

C22H22ClFN4O5S2 — CID 135236969

About N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide

N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide (PubChem CID 135236969) has the molecular formula C22H22ClFN4O5S2 and a molecular weight of 541.03 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide
• PubChem CID: 135236969
• Molecular Formula: C22H22ClFN4O5S2
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.07
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide
• SMILES: O=C(CC1CCS(=O)S1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(O)CO
• InChI: InChI=1S/C22H22ClFN4O5S2/c23-16-5-12(1-2-17(16)24)27-22-15-7-19(28-21(31)6-14-3-4-35(32)34-14)20(33-10-13(30)9-29)8-18(15)25-11-26-22/h1-2,5,7-8,11,13-14,29-30H,3-4,6,9-10H2,(H,28,31)(H,25,26,27)
• InChIKey: SGLUQYWVJRYILT-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 133.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide (CID 135236969) is N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide.

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

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide is O=C(CC1CCS(=O)S1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(O)CO.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide?

The InChIKey is SGLUQYWVJRYILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O5S2/c23-16-5-12(1-2-17(16)24)27-22-15-7-19(28-21(31)6-14-3-4-35(32)34-14)20(33-10-13(30)9-29)8-18(15)25-11-26-22/h1-2,5,7-8,11,13-14,29-30H,3-4,6,9-10H2,(H,28,31)(H,25,26,27).

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

N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide has a molecular weight of 541.03 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-(2,3-dihydroxypropoxy)quinazolin-6-yl]-2-(1-oxodithiolan-3-yl)acetamide is sourced from PubChem (CID 135236969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).