N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C31H28N4O4S — CID 6864092

About N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 6864092) has the molecular formula C31H28N4O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
• PubChem CID: 6864092
• Molecular Formula: C31H28N4O4S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.18
• IUPAC Name: N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C31H28N4O4S/c1-20-9-11-22(12-10-20)18-39-25-14-13-23(15-26(25)38-3)16-33-34-27(36)17-35-19-32-30-29(31(35)37)28(21(2)40-30)24-7-5-4-6-8-24/h4-16,19H,17-18H2,1-3H3,(H,34,36)/b33-16+
• InChIKey: QJGHIUZOOYQSLB-MHDJOFBISA-N
• XLogP: 5.48
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?

The IUPAC name of N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 6864092) is N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

What is the SMILES notation for N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?

The canonical SMILES for N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is COc1cc(/C=N/NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)ccc1OCc1ccc(C)cc1.

What is the InChIKey of N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?

The InChIKey is QJGHIUZOOYQSLB-MHDJOFBISA-N. The full InChI is InChI=1S/C31H28N4O4S/c1-20-9-11-22(12-10-20)18-39-25-14-13-23(15-26(25)38-3)16-33-34-27(36)17-35-19-32-30-29(31(35)37)28(21(2)40-30)24-7-5-4-6-8-24/h4-16,19H,17-18H2,1-3H3,(H,34,36)/b33-16+.

What are the key properties of N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?

N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 552.66 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 6864092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).