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

C33H35N5O3S — CID 142432858

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

N-benzyl-2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetamide (PubChem CID 142432858) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is N-benzyl-2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetamide
• PubChem CID: 142432858
• Molecular Formula: C33H35N5O3S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.25
• IUPAC Name: N-benzyl-2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetamide
• SMILES: COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CNCC(=O)NCc4ccccc4)s3)c2cc1OC
• InChI: InChI=1S/C33H35N5O3S/c1-21(36-33-26-16-28(40-3)29(41-4)17-27(26)37-22(2)38-33)30-14-15-31(42-30)25-13-9-8-12-24(25)19-34-20-32(39)35-18-23-10-6-5-7-11-23/h5-17,21,34H,18-20H2,1-4H3,(H,35,39)(H,36,37,38)
• InChIKey: NABKMQHEMPNJDX-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 97.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetamide (CID 142432858) is N-benzyl-2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetamide.

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

The canonical SMILES for N-benzyl-2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetamide is COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CNCC(=O)NCc4ccccc4)s3)c2cc1OC.

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

The InChIKey is NABKMQHEMPNJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-21(36-33-26-16-28(40-3)29(41-4)17-27(26)37-22(2)38-33)30-14-15-31(42-30)25-13-9-8-12-24(25)19-34-20-32(39)35-18-23-10-6-5-7-11-23/h5-17,21,34H,18-20H2,1-4H3,(H,35,39)(H,36,37,38).

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

N-benzyl-2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetamide has a molecular weight of 581.74 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetamide is sourced from PubChem (CID 142432858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).