N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide

C21H20ClFN4O4S2 — CID 135236511

About N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide

N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide (PubChem CID 135236511) has the molecular formula C21H20ClFN4O4S2 and a molecular weight of 511.00 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide
• PubChem CID: 135236511
• Molecular Formula: C21H20ClFN4O4S2
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.06
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide
• SMILES: CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CC1CCS(=O)(=O)S1
• InChI: InChI=1S/C21H20ClFN4O4S2/c1-2-31-19-10-17-14(9-18(19)27-20(28)8-13-5-6-33(29,30)32-13)21(25-11-24-17)26-12-3-4-16(23)15(22)7-12/h3-4,7,9-11,13H,2,5-6,8H2,1H3,(H,27,28)(H,24,25,26)
• InChIKey: BOTHKFCWLJNHMN-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	4.73
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-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide (CID 135236511) is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide.

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

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CC1CCS(=O)(=O)S1.

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

The InChIKey is BOTHKFCWLJNHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4S2/c1-2-31-19-10-17-14(9-18(19)27-20(28)8-13-5-6-33(29,30)32-13)21(25-11-24-17)26-12-3-4-16(23)15(22)7-12/h3-4,7,9-11,13H,2,5-6,8H2,1H3,(H,27,28)(H,24,25,26).

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

N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide has a molecular weight of 511.00 g/mol, XLogP of 4.73, 7 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-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide is sourced from PubChem (CID 135236511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).