N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

C15H16F3N7O6S2 — CID 42582966

About N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 42582966) has the molecular formula C15H16F3N7O6S2 and a molecular weight of 511.46 g/mol. Its IUPAC name is N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 42582966
• Molecular Formula: C15H16F3N7O6S2
• Molecular Weight: 511.46 g/mol
• Exact Mass: 511.06
• IUPAC Name: N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CCCCn1c2c(c(=O)[nH]c1=O)[C@@](NS(=O)(=O)c1nnc(NC(C)=O)s1)(C(F)(F)F)C(=O)N2
• InChI: InChI=1S/C15H16F3N7O6S2/c1-3-4-5-25-8-7(9(27)21-12(25)29)14(10(28)20-8,15(16,17)18)24-33(30,31)13-23-22-11(32-13)19-6(2)26/h24H,3-5H2,1-2H3,(H,20,28)(H,19,22,26)(H,21,27,29)/t14-/m0/s1
• InChIKey: FQWOLXBGBDRSPZ-AWEZNQCLSA-N
• XLogP: -0.17
• TPSA: 185.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 42582966) is N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is CCCCn1c2c(c(=O)[nH]c1=O)[C@@](NS(=O)(=O)c1nnc(NC(C)=O)s1)(C(F)(F)F)C(=O)N2.

What is the InChIKey of N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is FQWOLXBGBDRSPZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16F3N7O6S2/c1-3-4-5-25-8-7(9(27)21-12(25)29)14(10(28)20-8,15(16,17)18)24-33(30,31)13-23-22-11(32-13)19-6(2)26/h24H,3-5H2,1-2H3,(H,20,28)(H,19,22,26)(H,21,27,29)/t14-/m0/s1.

What are the key properties of N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?

N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 511.46 g/mol, XLogP of -0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(5S)-1-butyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 42582966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).