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

C22H22FN3O2S2 — CID 1158638

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

N-(2-fluorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 1158638) has the molecular formula C22H22FN3O2S2 and a molecular weight of 443.57 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 1158638
• Molecular Formula: C22H22FN3O2S2
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.11
• IUPAC Name: N-(2-fluorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: C=C(C)Cn1c(SCC(=O)Nc2ccccc2F)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C22H22FN3O2S2/c1-13(2)11-26-21(28)19-14-7-3-6-10-17(14)30-20(19)25-22(26)29-12-18(27)24-16-9-5-4-8-15(16)23/h4-5,8-9H,1,3,6-7,10-12H2,2H3,(H,24,27)
• InChIKey: XLRGSZKRLZJYAR-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-fluorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 1158638) is N-(2-fluorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-fluorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is C=C(C)Cn1c(SCC(=O)Nc2ccccc2F)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is XLRGSZKRLZJYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S2/c1-13(2)11-26-21(28)19-14-7-3-6-10-17(14)30-20(19)25-22(26)29-12-18(27)24-16-9-5-4-8-15(16)23/h4-5,8-9H,1,3,6-7,10-12H2,2H3,(H,24,27).

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

N-(2-fluorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 443.57 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1158638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).