N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C29H23BrN4O4S — CID 7905300

About N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 7905300) has the molecular formula C29H23BrN4O4S and a molecular weight of 603.50 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
• PubChem CID: 7905300
• Molecular Formula: C29H23BrN4O4S
• Molecular Weight: 603.50 g/mol
• Exact Mass: 602.06
• IUPAC Name: N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
• SMILES: COc1cc(/C=N\NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C29H23BrN4O4S/c1-37-25-13-20(9-12-24(25)38-17-19-7-10-22(30)11-8-19)15-32-33-27(35)16-34-18-31-28-23(29(34)36)14-26(39-28)21-5-3-2-4-6-21/h2-15,18H,16-17H2,1H3,(H,33,35)/b32-15-
• InChIKey: JJOXXEVGNARHOS-CNCDYAKUSA-N
• XLogP: 5.63
• 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	603.50
LogP ≤ 5	5.63
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-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?

The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 7905300) is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?

The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is COc1cc(/C=N\NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)ccc1OCc1ccc(Br)cc1.

What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?

The InChIKey is JJOXXEVGNARHOS-CNCDYAKUSA-N. The full InChI is InChI=1S/C29H23BrN4O4S/c1-37-25-13-20(9-12-24(25)38-17-19-7-10-22(30)11-8-19)15-32-33-27(35)16-34-18-31-28-23(29(34)36)14-26(39-28)21-5-3-2-4-6-21/h2-15,18H,16-17H2,1H3,(H,33,35)/b32-15-.

What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 603.50 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 7905300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).