2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

C20H22ClN3O3S2 — CID 5079476

About 2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (PubChem CID 5079476) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
• PubChem CID: 5079476
• Molecular Formula: C20H22ClN3O3S2
• Molecular Weight: 452.00 g/mol
• Exact Mass: 451.08
• IUPAC Name: 2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CSc1nc2ccsc2c(=O)n1CCc1ccc(Cl)cc1
• InChI: InChI=1S/C20H22ClN3O3S2/c1-27-11-2-9-22-17(25)13-29-20-23-16-8-12-28-18(16)19(26)24(20)10-7-14-3-5-15(21)6-4-14/h3-6,8,12H,2,7,9-11,13H2,1H3,(H,22,25)
• InChIKey: RSOUFKMJALOQTK-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.00
LogP ≤ 5	3.60
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 2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (CID 5079476) is 2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for 2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc2ccsc2c(=O)n1CCc1ccc(Cl)cc1.

What is the InChIKey of 2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?

The InChIKey is RSOUFKMJALOQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-27-11-2-9-22-17(25)13-29-20-23-16-8-12-28-18(16)19(26)24(20)10-7-14-3-5-15(21)6-4-14/h3-6,8,12H,2,7,9-11,13H2,1H3,(H,22,25).

What are the key properties of 2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?

2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide has a molecular weight of 452.00 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 5079476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).