2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide

C22H19N3O3S2 — CID 1045490

About 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide

2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 1045490) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
• PubChem CID: 1045490
• Molecular Formula: C22H19N3O3S2
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.09
• IUPAC Name: 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2)nc2scc(-c3ccc(C)o3)c2c1=O
• InChI: InChI=1S/C22H19N3O3S2/c1-3-11-25-21(27)19-16(17-10-9-14(2)28-17)12-29-20(19)24-22(25)30-13-18(26)23-15-7-5-4-6-8-15/h3-10,12H,1,11,13H2,2H3,(H,23,26)
• InChIKey: FTKNQBILYYCCDE-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 77.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	4.94
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 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide?

The IUPAC name of 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide (CID 1045490) is 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide.

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

The canonical SMILES for 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide is C=CCn1c(SCC(=O)Nc2ccccc2)nc2scc(-c3ccc(C)o3)c2c1=O.

What is the InChIKey of 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide?

The InChIKey is FTKNQBILYYCCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-3-11-25-21(27)19-16(17-10-9-14(2)28-17)12-29-20(19)24-22(25)30-13-18(26)23-15-7-5-4-6-8-15/h3-10,12H,1,11,13H2,2H3,(H,23,26).

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

2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 437.55 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 1045490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).