(3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide

C26H24ClF3N4O3S — CID 144731976

About (3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide

(3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide (PubChem CID 144731976) has the molecular formula C26H24ClF3N4O3S and a molecular weight of 565.02 g/mol. Its IUPAC name is (3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide.

Molecular Properties

• Compound Name: (3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide
• PubChem CID: 144731976
• Molecular Formula: C26H24ClF3N4O3S
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.12
• IUPAC Name: (3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide
• SMILES: C=C/C(F)=C(C(\F)=C/C)/S(=O)Nc1cccc(-c2cc(OC)c3nc(Cl)nc(N4CCOCC4)c3c2)c1F
• InChI: InChI=1S/C26H24ClF3N4O3S/c1-4-18(28)24(19(29)5-2)38(35)33-20-8-6-7-16(22(20)30)15-13-17-23(21(14-15)36-3)31-26(27)32-25(17)34-9-11-37-12-10-34/h4-8,13-14,33H,1,9-12H2,2-3H3/b19-5+,24-18-
• InChIKey: OHQBNGNVTLYMEQ-UPHDHTDZSA-N
• XLogP: 6.25
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide?

The IUPAC name of (3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide (CID 144731976) is (3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide.

What is the SMILES notation for (3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide?

The canonical SMILES for (3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide is C=C/C(F)=C(C(\F)=C/C)/S(=O)Nc1cccc(-c2cc(OC)c3nc(Cl)nc(N4CCOCC4)c3c2)c1F.

What is the InChIKey of (3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide?

The InChIKey is OHQBNGNVTLYMEQ-UPHDHTDZSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3S/c1-4-18(28)24(19(29)5-2)38(35)33-20-8-6-7-16(22(20)30)15-13-17-23(21(14-15)36-3)31-26(27)32-25(17)34-9-11-37-12-10-34/h4-8,13-14,33H,1,9-12H2,2-3H3/b19-5+,24-18-.

What are the key properties of (3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide?

(3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide has a molecular weight of 565.02 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E)-N-[3-(2-chloro-8-methoxy-4-morpholin-4-ylquinazolin-6-yl)-2-fluorophenyl]-3,5-difluorohepta-1,3,5-triene-4-sulfinamide is sourced from PubChem (CID 144731976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).