N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C28H25N5O3S2 — CID 985284

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 985284) has the molecular formula C28H25N5O3S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 985284
• Molecular Formula: C28H25N5O3S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.14
• IUPAC Name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C28H25N5O3S2/c1-4-15-32-26(35)23-21(19-11-7-5-8-12-19)16-37-25(23)30-28(32)38-17-22(34)29-24-18(2)31(3)33(27(24)36)20-13-9-6-10-14-20/h4-14,16H,1,15,17H2,2-3H3,(H,29,34)
• InChIKey: HFEOCFXAZJELQI-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 90.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 985284) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2scc(-c3ccccc3)c2c1=O.

What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

The InChIKey is HFEOCFXAZJELQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3S2/c1-4-15-32-26(35)23-21(19-11-7-5-8-12-19)16-37-25(23)30-28(32)38-17-22(34)29-24-18(2)31(3)33(27(24)36)20-13-9-6-10-14-20/h4-14,16H,1,15,17H2,2-3H3,(H,29,34).

What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 543.67 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 985284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).