(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one

C26H26ClFN4O4S — CID 159800164

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one (PubChem CID 159800164) has the molecular formula C26H26ClFN4O4S and a molecular weight of 545.04 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one
• PubChem CID: 159800164
• Molecular Formula: C26H26ClFN4O4S
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.13
• IUPAC Name: (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCC2CS(=O)(=O)CC21
• InChI: InChI=1S/C26H26ClFN4O4S/c1-36-25-12-23-20(26(30-15-29-23)31-18-4-5-22(28)21(27)11-18)10-17(25)9-19(33)3-2-7-32-8-6-16-13-37(34,35)14-24(16)32/h2-5,10-12,15-16,24H,6-9,13-14H2,1H3,(H,29,30,31)/b3-2+
• InChIKey: NJRKWUMGHFUFPK-NSCUHMNNSA-N
• XLogP: 3.96
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one?

The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one (CID 159800164) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one.

What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one?

The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCC2CS(=O)(=O)CC21.

What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one?

The InChIKey is NJRKWUMGHFUFPK-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H26ClFN4O4S/c1-36-25-12-23-20(26(30-15-29-23)31-18-4-5-22(28)21(27)11-18)10-17(25)9-19(33)3-2-7-32-8-6-16-13-37(34,35)14-24(16)32/h2-5,10-12,15-16,24H,6-9,13-14H2,1H3,(H,29,30,31)/b3-2+.

What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one?

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one has a molecular weight of 545.04 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one is sourced from PubChem (CID 159800164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).