10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

C17H16N4O5S — CID 69150592

About 10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (PubChem CID 69150592) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.

Molecular Properties

• Compound Name: 10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
• PubChem CID: 69150592
• Molecular Formula: C17H16N4O5S
• Molecular Weight: 388.41 g/mol
• Exact Mass: 388.08
• IUPAC Name: 10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
• SMILES: O=C(NCCc1ccncc1)c1cc2c(s1)C(C(=O)O)N1CC2N(O)C1=O
• InChI: InChI=1S/C17H16N4O5S/c22-15(19-6-3-9-1-4-18-5-2-9)12-7-10-11-8-20(17(25)21(11)26)13(16(23)24)14(10)27-12/h1-2,4-5,7,11,13,26H,3,6,8H2,(H,19,22)(H,23,24)
• InChIKey: NUGYIGOWNLPVGF-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.41
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?

The IUPAC name of 10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (CID 69150592) is 10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.

What is the SMILES notation for 10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?

The canonical SMILES for 10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is O=C(NCCc1ccncc1)c1cc2c(s1)C(C(=O)O)N1CC2N(O)C1=O.

What is the InChIKey of 10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?

The InChIKey is NUGYIGOWNLPVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c22-15(19-6-3-9-1-4-18-5-2-9)12-7-10-11-8-20(17(25)21(11)26)13(16(23)24)14(10)27-12/h1-2,4-5,7,11,13,26H,3,6,8H2,(H,19,22)(H,23,24).

What are the key properties of 10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?

10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid has a molecular weight of 388.41 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-9-oxo-4-(2-pyridin-4-ylethylcarbamoyl)-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is sourced from PubChem (CID 69150592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).