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

C23H19BrN4O3S — CID 6864075

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

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 6864075) has the molecular formula C23H19BrN4O3S and a molecular weight of 511.40 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
• PubChem CID: 6864075
• Molecular Formula: C23H19BrN4O3S
• Molecular Weight: 511.40 g/mol
• Exact Mass: 510.04
• IUPAC Name: N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
• SMILES: COc1ccc(/C=N/NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1Br
• InChI: InChI=1S/C23H19BrN4O3S/c1-14-20(16-6-4-3-5-7-16)21-22(32-14)25-13-28(23(21)30)12-19(29)27-26-11-15-8-9-18(31-2)17(24)10-15/h3-11,13H,12H2,1-2H3,(H,27,29)/b26-11+
• InChIKey: MMSUHYSMOVNBAI-KBKYJPHKSA-N
• XLogP: 4.35
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.40
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?

The IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 6864075) is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

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

The canonical SMILES for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is COc1ccc(/C=N/NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1Br.

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

The InChIKey is MMSUHYSMOVNBAI-KBKYJPHKSA-N. The full InChI is InChI=1S/C23H19BrN4O3S/c1-14-20(16-6-4-3-5-7-16)21-22(32-14)25-13-28(23(21)30)12-19(29)27-26-11-15-8-9-18(31-2)17(24)10-15/h3-11,13H,12H2,1-2H3,(H,27,29)/b26-11+.

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

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 511.40 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 6864075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).