2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

C28H28N4O4S — CID 126015282

About 2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126015282) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126015282
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: 2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C28H28N4O4S/c1-3-35-23-14-19(10-13-22(23)36-16-25(33)31-20-11-8-18(2)9-12-20)15-30-32-17-29-27-26(28(32)34)21-6-4-5-7-24(21)37-27/h8-15,17H,3-7,16H2,1-2H3,(H,31,33)/b30-15-
• InChIKey: ZYCAZBVSOZPCQX-MNDYBZJGSA-N
• XLogP: 4.94
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126015282) is 2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is ZYCAZBVSOZPCQX-MNDYBZJGSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-3-35-23-14-19(10-13-22(23)36-16-25(33)31-20-11-8-18(2)9-12-20)15-30-32-17-29-27-26(28(32)34)21-6-4-5-7-24(21)37-27/h8-15,17H,3-7,16H2,1-2H3,(H,31,33)/b30-15-.

What are the key properties of 2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide?

2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 516.62 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126015282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).