2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide

C21H18N4O5S3 — CID 4847461

About 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide

2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide (PubChem CID 4847461) has the molecular formula C21H18N4O5S3 and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide
• PubChem CID: 4847461
• Molecular Formula: C21H18N4O5S3
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.04
• IUPAC Name: 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2scc(-c3ccco3)c2c1=O
• InChI: InChI=1S/C21H18N4O5S3/c1-2-8-25-20(27)18-15(16-7-4-9-30-16)11-31-19(18)24-21(25)32-12-17(26)23-13-5-3-6-14(10-13)33(22,28)29/h2-7,9-11H,1,8,12H2,(H,23,26)(H2,22,28,29)
• InChIKey: KWPPSTNBERHKPJ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 137.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
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 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide (CID 4847461) is 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide.

What is the SMILES notation for 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide?

The canonical SMILES for 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nc2scc(-c3ccco3)c2c1=O.

What is the InChIKey of 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide?

The InChIKey is KWPPSTNBERHKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S3/c1-2-8-25-20(27)18-15(16-7-4-9-30-16)11-31-19(18)24-21(25)32-12-17(26)23-13-5-3-6-14(10-13)33(22,28)29/h2-7,9-11H,1,8,12H2,(H,23,26)(H2,22,28,29).

What are the key properties of 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide?

2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide has a molecular weight of 502.60 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide is sourced from PubChem (CID 4847461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).