N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C29H32N4O4S — CID 7905305

About N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 7905305) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
• PubChem CID: 7905305
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
• SMILES: CCCCCCOc1ccc(C=NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1OC
• InChI: InChI=1S/C29H32N4O4S/c1-4-5-6-7-14-37-24-13-10-21(15-25(24)36-3)16-31-32-26(34)17-33-19-30-28-27(29(33)35)23(18-38-28)22-11-8-20(2)9-12-22/h8-13,15-16,18-19H,4-7,14,17H2,1-3H3,(H,32,34)
• InChIKey: PFFOOLXKSMYQGS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The IUPAC name of N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 7905305) is N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

What is the SMILES notation for N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The canonical SMILES for N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is CCCCCCOc1ccc(C=NNC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1OC.

What is the InChIKey of N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The InChIKey is PFFOOLXKSMYQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-4-5-6-7-14-37-24-13-10-21(15-25(24)36-3)16-31-32-26(34)17-33-19-30-28-27(29(33)35)23(18-38-28)22-11-8-20(2)9-12-22/h8-13,15-16,18-19H,4-7,14,17H2,1-3H3,(H,32,34).

What are the key properties of N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 532.67 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 7905305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).