S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate

C20H17F3N2O4S3 — CID 58599201

About S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 58599201) has the molecular formula C20H17F3N2O4S3 and a molecular weight of 502.56 g/mol. Its IUPAC name is S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
• PubChem CID: 58599201
• Molecular Formula: C20H17F3N2O4S3
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.03
• IUPAC Name: S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
• SMILES: CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(F)(F)F)s3)n(C)c2)cc1
• InChI: InChI=1S/C20H17F3N2O4S3/c1-12(26)30-11-17(27)13-3-5-15(6-4-13)32(28,29)24-14-9-16(25(2)10-14)18-7-8-19(31-18)20(21,22)23/h3-10,24H,11H2,1-2H3
• InChIKey: ZFJIKMPWOLPDGP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 85.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate?

The IUPAC name of S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate (CID 58599201) is S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate.

What is the SMILES notation for S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate?

The canonical SMILES for S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(F)(F)F)s3)n(C)c2)cc1.

What is the InChIKey of S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate?

The InChIKey is ZFJIKMPWOLPDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S3/c1-12(26)30-11-17(27)13-3-5-15(6-4-13)32(28,29)24-14-9-16(25(2)10-14)18-7-8-19(31-18)20(21,22)23/h3-10,24H,11H2,1-2H3.

What are the key properties of S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate?

S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 502.56 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58599201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).