N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide

C29H24ClN3O4S — CID 16718745

About N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide

N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide (PubChem CID 16718745) has the molecular formula C29H24ClN3O4S and a molecular weight of 546.05 g/mol. Its IUPAC name is N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide
• PubChem CID: 16718745
• Molecular Formula: C29H24ClN3O4S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.12
• IUPAC Name: N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide
• SMILES: COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCNC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H24ClN3O4S/c1-36-25-16-22(11-12-24(25)37-14-13-31-27(34)15-19-5-3-2-4-6-19)33-18-32-23-17-26(38-28(23)29(33)35)20-7-9-21(30)10-8-20/h2-12,16-18H,13-15H2,1H3,(H,31,34)
• InChIKey: IJOPHAMNSMQGTF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide?

The IUPAC name of N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide (CID 16718745) is N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide.

What is the SMILES notation for N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide?

The canonical SMILES for N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCNC(=O)Cc1ccccc1.

What is the InChIKey of N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide?

The InChIKey is IJOPHAMNSMQGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O4S/c1-36-25-16-22(11-12-24(25)37-14-13-31-27(34)15-19-5-3-2-4-6-19)33-18-32-23-17-26(38-28(23)29(33)35)20-7-9-21(30)10-8-20/h2-12,16-18H,13-15H2,1H3,(H,31,34).

What are the key properties of N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide?

N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide has a molecular weight of 546.05 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide is sourced from PubChem (CID 16718745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).