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

C24H23N3O3S2 — CID 2239068

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

N-(2,6-dimethylphenyl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 2239068) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 2239068
• Molecular Formula: C24H23N3O3S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.12
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2scc(-c3ccc(C)o3)c2c1=O
• InChI: InChI=1S/C24H23N3O3S2/c1-5-11-27-23(29)20-17(18-10-9-16(4)30-18)12-31-22(20)26-24(27)32-13-19(28)25-21-14(2)7-6-8-15(21)3/h5-10,12H,1,11,13H2,2-4H3,(H,25,28)
• InChIKey: MDHCJVPCASULPV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 77.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.56
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-(2,6-dimethylphenyl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 2239068) is N-(2,6-dimethylphenyl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2scc(-c3ccc(C)o3)c2c1=O.

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

The InChIKey is MDHCJVPCASULPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-5-11-27-23(29)20-17(18-10-9-16(4)30-18)12-31-22(20)26-24(27)32-13-19(28)25-21-14(2)7-6-8-15(21)3/h5-10,12H,1,11,13H2,2-4H3,(H,25,28).

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

N-(2,6-dimethylphenyl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 465.60 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2239068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).