2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium

C28H23ClFN4O3S+ — CID 174069350

About 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium

2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium (PubChem CID 174069350) has the molecular formula C28H23ClFN4O3S+ and a molecular weight of 550.04 g/mol. Its IUPAC name is 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium.

Molecular Properties

• Compound Name: 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium
• PubChem CID: 174069350
• Molecular Formula: C28H23ClFN4O3S+
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.12
• IUPAC Name: 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium
• SMILES: O=[S+]CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C28H23ClFN4O3S/c29-24-14-21(5-8-27(24)36-16-18-2-1-3-20(30)12-18)34-28-23-13-19(4-7-25(23)32-17-33-28)26-9-6-22(37-26)15-31-10-11-38-35/h1-9,12-14,17,31H,10-11,15-16H2,(H,32,33,34)/q+1
• InChIKey: ZICYTFQMKLMFPD-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium?

The IUPAC name of 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium (CID 174069350) is 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium.

What is the SMILES notation for 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium?

The canonical SMILES for 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium is O=[S+]CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.

What is the InChIKey of 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium?

The InChIKey is ZICYTFQMKLMFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN4O3S/c29-24-14-21(5-8-27(24)36-16-18-2-1-3-20(30)12-18)34-28-23-13-19(4-7-25(23)32-17-33-28)26-9-6-22(37-26)15-31-10-11-38-35/h1-9,12-14,17,31H,10-11,15-16H2,(H,32,33,34)/q+1.

What are the key properties of 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium?

2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium has a molecular weight of 550.04 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]ethyl-oxosulfanium is sourced from PubChem (CID 174069350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).