2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide

C21H25N3O3S2 — CID 46921860

About 2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide

2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 46921860) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
• PubChem CID: 46921860
• Molecular Formula: C21H25N3O3S2
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.13
• IUPAC Name: 2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
• SMILES: COCCn1c(SCC(=O)NC(C)CCc2ccccc2)nc2ccsc2c1=O
• InChI: InChI=1S/C21H25N3O3S2/c1-15(8-9-16-6-4-3-5-7-16)22-18(25)14-29-21-23-17-10-13-28-19(17)20(26)24(21)11-12-27-2/h3-7,10,13,15H,8-9,11-12,14H2,1-2H3,(H,22,25)
• InChIKey: KJBHTVBIFWEEPH-UHFFFAOYSA-N
• XLogP: 3.33
• 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	431.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?

The IUPAC name of 2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide (CID 46921860) is 2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide.

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

The canonical SMILES for 2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide is COCCn1c(SCC(=O)NC(C)CCc2ccccc2)nc2ccsc2c1=O.

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

The InChIKey is KJBHTVBIFWEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-15(8-9-16-6-4-3-5-7-16)22-18(25)14-29-21-23-17-10-13-28-19(17)20(26)24(21)11-12-27-2/h3-7,10,13,15H,8-9,11-12,14H2,1-2H3,(H,22,25).

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

2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 431.58 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 46921860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).