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

C21H22FN3O3S2 — CID 2645216

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

2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (PubChem CID 2645216) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[3-(2-fluorophenyl)-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-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 2645216
• Molecular Formula: C21H22FN3O3S2
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.11
• IUPAC Name: 2-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3
• InChI: InChI=1S/C21H22FN3O3S2/c1-28-11-10-23-17(26)12-29-21-24-19-18(13-6-2-5-9-16(13)30-19)20(27)25(21)15-8-4-3-7-14(15)22/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,23,26)
• InChIKey: PIYKFNANMSYQHS-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	3.32
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-fluorophenyl)-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-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide (CID 2645216) is 2-[[3-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3.

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

The InChIKey is PIYKFNANMSYQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-28-11-10-23-17(26)12-29-21-24-19-18(13-6-2-5-9-16(13)30-19)20(27)25(21)15-8-4-3-7-14(15)22/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,23,26).

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

2-[[3-(2-fluorophenyl)-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 447.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-fluorophenyl)-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 2645216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).