N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C23H17F2N3O2S2 — CID 55320152

About N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 55320152) has the molecular formula C23H17F2N3O2S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 55320152
• Molecular Formula: C23H17F2N3O2S2
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.07
• IUPAC Name: N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2sc(-c3ccccc3)cc2c1=O
• InChI: InChI=1S/C23H17F2N3O2S2/c1-2-10-28-22(30)16-12-19(14-6-4-3-5-7-14)32-21(16)27-23(28)31-13-20(29)26-18-11-15(24)8-9-17(18)25/h2-9,11-12H,1,10,13H2,(H,26,29)
• InChIKey: FGDKLWUMSPRVOJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	5.32
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-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 55320152) is N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2sc(-c3ccccc3)cc2c1=O.

What is the InChIKey of N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The InChIKey is FGDKLWUMSPRVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2S2/c1-2-10-28-22(30)16-12-19(14-6-4-3-5-7-14)32-21(16)27-23(28)31-13-20(29)26-18-11-15(24)8-9-17(18)25/h2-9,11-12H,1,10,13H2,(H,26,29).

What are the key properties of N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 469.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 55320152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).