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

C30H26N4O4S — CID 6864291

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

N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 6864291) has the molecular formula C30H26N4O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(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-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
• PubChem CID: 6864291
• Molecular Formula: C30H26N4O4S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.17
• IUPAC Name: N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C30H26N4O4S/c1-20-8-10-21(11-9-20)17-38-25-13-12-22(14-26(25)37-2)15-32-33-27(35)16-34-19-31-29-28(30(34)36)24(18-39-29)23-6-4-3-5-7-23/h3-15,18-19H,16-17H2,1-2H3,(H,33,35)/b32-15+
• InChIKey: MSFBMZNHXNYHSV-VWJSQJICSA-N
• XLogP: 5.17
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.17
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-(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-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 6864291) is N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(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-(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-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is COc1cc(/C=N/NC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)ccc1OCc1ccc(C)cc1.

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

The InChIKey is MSFBMZNHXNYHSV-VWJSQJICSA-N. The full InChI is InChI=1S/C30H26N4O4S/c1-20-8-10-21(11-9-20)17-38-25-13-12-22(14-26(25)37-2)15-32-33-27(35)16-34-19-31-29-28(30(34)36)24(18-39-29)23-6-4-3-5-7-23/h3-15,18-19H,16-17H2,1-2H3,(H,33,35)/b32-15+.

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

N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 538.63 g/mol, XLogP of 5.17, 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-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 6864291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).