N-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C24H20FN3O3S2 — CID 1278673

About N-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1278673) has the molecular formula C24H20FN3O3S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 1278673
• Molecular Formula: C24H20FN3O3S2
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.09
• IUPAC Name: N-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2F)nc2scc(-c3ccc(OC)cc3)c2c1=O
• InChI: InChI=1S/C24H20FN3O3S2/c1-3-12-28-23(30)21-17(15-8-10-16(31-2)11-9-15)13-32-22(21)27-24(28)33-14-20(29)26-19-7-5-4-6-18(19)25/h3-11,13H,1,12,14H2,2H3,(H,26,29)
• InChIKey: YJAPJCSYTPMPCT-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	5.19
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-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 1278673) is N-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is C=CCn1c(SCC(=O)Nc2ccccc2F)nc2scc(-c3ccc(OC)cc3)c2c1=O.

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

The InChIKey is YJAPJCSYTPMPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S2/c1-3-12-28-23(30)21-17(15-8-10-16(31-2)11-9-15)13-32-22(21)27-24(28)33-14-20(29)26-19-7-5-4-6-18(19)25/h3-11,13H,1,12,14H2,2H3,(H,26,29).

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

N-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 481.57 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1278673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).