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

C26H26N4O2S2 — CID 92543869

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

N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 92543869) has the molecular formula C26H26N4O2S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 92543869
• Molecular Formula: C26H26N4O2S2
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.15
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)NCc2ccc(N(C)C)cc2)nc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C26H26N4O2S2/c1-4-14-30-25(32)23-21(19-8-6-5-7-9-19)16-33-24(23)28-26(30)34-17-22(31)27-15-18-10-12-20(13-11-18)29(2)3/h4-13,16H,1,14-15,17H2,2-3H3,(H,27,31)
• InChIKey: WACQBJMSTHSPBI-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 92543869) is N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

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

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NCc2ccc(N(C)C)cc2)nc2scc(-c3ccccc3)c2c1=O.

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

The InChIKey is WACQBJMSTHSPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S2/c1-4-14-30-25(32)23-21(19-8-6-5-7-9-19)16-33-24(23)28-26(30)34-17-22(31)27-15-18-10-12-20(13-11-18)29(2)3/h4-13,16H,1,14-15,17H2,2-3H3,(H,27,31).

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

N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 490.65 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 92543869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).