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

C26H25N3O2S2 — CID 40883909

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

N-(2,3-dimethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 40883909) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 40883909
• Molecular Formula: C26H25N3O2S2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.14
• IUPAC Name: N-(2,3-dimethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nc2scc(-c3ccc(C)cc3)c2c1=O
• InChI: InChI=1S/C26H25N3O2S2/c1-5-13-29-25(31)23-20(19-11-9-16(2)10-12-19)14-32-24(23)28-26(29)33-15-22(30)27-21-8-6-7-17(3)18(21)4/h5-12,14H,1,13,15H2,2-4H3,(H,27,30)
• InChIKey: ZXYIOIYRGIRKGT-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	5.97
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-(2,3-dimethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 40883909) is N-(2,3-dimethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nc2scc(-c3ccc(C)cc3)c2c1=O.

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

The InChIKey is ZXYIOIYRGIRKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-5-13-29-25(31)23-20(19-11-9-16(2)10-12-19)14-32-24(23)28-26(29)33-15-22(30)27-21-8-6-7-17(3)18(21)4/h5-12,14H,1,13,15H2,2-4H3,(H,27,30).

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

N-(2,3-dimethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 475.64 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 40883909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).