3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one

C20H19N3O3S2 — CID 36572282

About 3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one

3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one (PubChem CID 36572282) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one
• PubChem CID: 36572282
• Molecular Formula: C20H19N3O3S2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.09
• IUPAC Name: 3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one
• SMILES: C=CCn1c(SCCN2CCOC2=O)nc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C20H19N3O3S2/c1-2-8-23-18(24)16-15(14-6-4-3-5-7-14)13-28-17(16)21-19(23)27-12-10-22-9-11-26-20(22)25/h2-7,13H,1,8-12H2
• InChIKey: VGAKJNWCGNAFCV-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 64.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
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 3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one (CID 36572282) is 3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one is C=CCn1c(SCCN2CCOC2=O)nc2scc(-c3ccccc3)c2c1=O.

What is the InChIKey of 3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one?

The InChIKey is VGAKJNWCGNAFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-2-8-23-18(24)16-15(14-6-4-3-5-7-14)13-28-17(16)21-19(23)27-12-10-22-9-11-26-20(22)25/h2-7,13H,1,8-12H2.

What are the key properties of 3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one?

3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one has a molecular weight of 413.52 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 36572282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).