N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide

C28H24N4O4S — CID 21010306

About N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide

N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 21010306) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide
• PubChem CID: 21010306
• Molecular Formula: C28H24N4O4S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.15
• IUPAC Name: N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide
• SMILES: COc1ccc(-c2csc3ncnc(Nc4cc(OC)c(NC(=O)c5ccccc5)cc4OC)c23)cc1
• InChI: InChI=1S/C28H24N4O4S/c1-34-19-11-9-17(10-12-19)20-15-37-28-25(20)26(29-16-30-28)31-21-13-24(36-3)22(14-23(21)35-2)32-27(33)18-7-5-4-6-8-18/h4-16H,1-3H3,(H,32,33)(H,29,30,31)
• InChIKey: RKGSTSZQJJVFFX-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide?

The IUPAC name of N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide (CID 21010306) is N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide.

What is the SMILES notation for N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide?

The canonical SMILES for N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide is COc1ccc(-c2csc3ncnc(Nc4cc(OC)c(NC(=O)c5ccccc5)cc4OC)c23)cc1.

What is the InChIKey of N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide?

The InChIKey is RKGSTSZQJJVFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-34-19-11-9-17(10-12-19)20-15-37-28-25(20)26(29-16-30-28)31-21-13-24(36-3)22(14-23(21)35-2)32-27(33)18-7-5-4-6-8-18/h4-16H,1-3H3,(H,32,33)(H,29,30,31).

What are the key properties of N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide?

N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 512.59 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,5-dimethoxy-4-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 21010306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).