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

C28H33N5O3S — CID 142432734

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

2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]-N,N-dimethylacetamide (PubChem CID 142432734) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]-N,N-dimethylacetamide
• PubChem CID: 142432734
• Molecular Formula: C28H33N5O3S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.23
• IUPAC Name: 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]-N,N-dimethylacetamide
• SMILES: COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CNCC(=O)N(C)C)s3)c2cc1OC
• InChI: InChI=1S/C28H33N5O3S/c1-17(30-28-21-13-23(35-5)24(36-6)14-22(21)31-18(2)32-28)25-11-12-26(37-25)20-10-8-7-9-19(20)15-29-16-27(34)33(3)4/h7-14,17,29H,15-16H2,1-6H3,(H,30,31,32)
• InChIKey: KHALINZPTWOPND-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]-N,N-dimethylacetamide (CID 142432734) is 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]-N,N-dimethylacetamide.

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

The canonical SMILES for 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]-N,N-dimethylacetamide is COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CNCC(=O)N(C)C)s3)c2cc1OC.

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

The InChIKey is KHALINZPTWOPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-17(30-28-21-13-23(35-5)24(36-6)14-22(21)31-18(2)32-28)25-11-12-26(37-25)20-10-8-7-9-19(20)15-29-16-27(34)33(3)4/h7-14,17,29H,15-16H2,1-6H3,(H,30,31,32).

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

2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]-N,N-dimethylacetamide has a molecular weight of 519.67 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 142432734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).