2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide

C17H23N3O3S2 — CID 2529898

About 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 2529898) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 2529898
• Molecular Formula: C17H23N3O3S2
• Molecular Weight: 381.52 g/mol
• Exact Mass: 381.12
• IUPAC Name: 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide
• SMILES: CCn1c(SCC(=O)NCCOC)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C17H23N3O3S2/c1-3-20-16(22)14-11-6-4-5-7-12(11)25-15(14)19-17(20)24-10-13(21)18-8-9-23-2/h3-10H2,1-2H3,(H,18,21)
• InChIKey: NUBJHXDZQDDBMR-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.52
LogP ≤ 5	2.21
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-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide (CID 2529898) is 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide is CCn1c(SCC(=O)NCCOC)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?

The InChIKey is NUBJHXDZQDDBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-3-20-16(22)14-11-6-4-5-7-12(11)25-15(14)19-17(20)24-10-13(21)18-8-9-23-2/h3-10H2,1-2H3,(H,18,21).

What are the key properties of 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide?

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 381.52 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 2529898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).