N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C21H16FN3O2S3 — CID 2239077

About N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 2239077) has the molecular formula C21H16FN3O2S3 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 2239077
• Molecular Formula: C21H16FN3O2S3
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.04
• IUPAC Name: N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3cccs3)c2c1=O
• InChI: InChI=1S/C21H16FN3O2S3/c1-2-9-25-20(27)18-15(16-4-3-10-28-16)11-29-19(18)24-21(25)30-12-17(26)23-14-7-5-13(22)6-8-14/h2-8,10-11H,1,9,12H2,(H,23,26)
• InChIKey: QONWWOGCYIUSCV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 2239077) is N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3cccs3)c2c1=O.

What is the InChIKey of N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The InChIKey is QONWWOGCYIUSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S3/c1-2-9-25-20(27)18-15(16-4-3-10-28-16)11-29-19(18)24-21(25)30-12-17(26)23-14-7-5-13(22)6-8-14/h2-8,10-11H,1,9,12H2,(H,23,26).

What are the key properties of N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 457.58 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2239077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).