N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide

C28H32N4O3S2 — CID 154032241

About N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide

N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 154032241) has the molecular formula C28H32N4O3S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 154032241
• Molecular Formula: C28H32N4O3S2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.19
• IUPAC Name: N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide
• SMILES: COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4C=NS(=O)C(C)(C)C)s3)c2cc1OC
• InChI: InChI=1S/C28H32N4O3S2/c1-17(30-27-21-14-23(34-6)24(35-7)15-22(21)31-18(2)32-27)25-12-13-26(36-25)20-11-9-8-10-19(20)16-29-37(33)28(3,4)5/h8-17H,1-7H3,(H,30,31,32)
• InChIKey: FJGUIBHNIQWZHM-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 154032241) is N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide is COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4C=NS(=O)C(C)(C)C)s3)c2cc1OC.

What is the InChIKey of N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is FJGUIBHNIQWZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S2/c1-17(30-27-21-14-23(34-6)24(35-7)15-22(21)31-18(2)32-27)25-12-13-26(36-25)20-11-9-8-10-19(20)16-29-37(33)28(3,4)5/h8-17H,1-7H3,(H,30,31,32).

What are the key properties of N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide?

N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 536.72 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 154032241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).