N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C26H25N3O2S2 — CID 44641130

About N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 44641130) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
• PubChem CID: 44641130
• Molecular Formula: C26H25N3O2S2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.14
• IUPAC Name: N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
• SMILES: C=CCn1c(SC(C)C(=O)Nc2ccc(CC)cc2)nc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C26H25N3O2S2/c1-4-15-29-25(31)22-21(19-9-7-6-8-10-19)16-32-24(22)28-26(29)33-17(3)23(30)27-20-13-11-18(5-2)12-14-20/h4,6-14,16-17H,1,5,15H2,2-3H3,(H,27,30)
• InChIKey: XADYOJBLLQMLHS-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	5.99
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-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?

The IUPAC name of N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 44641130) is N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

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

The canonical SMILES for N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is C=CCn1c(SC(C)C(=O)Nc2ccc(CC)cc2)nc2scc(-c3ccccc3)c2c1=O.

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

The InChIKey is XADYOJBLLQMLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-4-15-29-25(31)22-21(19-9-7-6-8-10-19)16-32-24(22)28-26(29)33-17(3)23(30)27-20-13-11-18(5-2)12-14-20/h4,6-14,16-17H,1,5,15H2,2-3H3,(H,27,30).

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

N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 475.64 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 44641130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).