S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate

C20H15F3N2O4S3 — CID 58599173

IUPACS-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3cscc3C(F)(F)F)nc2)cc1
InChIInChI=1S/C20H15F3N2O4S3/c1-12(26)31-11-19(27)13-2-5-15(6-3-13)32(28,29)25-14-4-7-18(24-8-14)16-9-30-10-17(16)20(21,22)23/h2-10,25H,11H2,1H3
InChIKeyJCISJXDMCBKXOY-UHFFFAOYSA-N
MW500.55 g/mol
LogP5.09
Rot. Bonds7

About S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate

S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate (PubChem CID 58599173) has the molecular formula C20H15F3N2O4S3 and a molecular weight of 500.55 g/mol. Its IUPAC name is S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate
PubChem CID58599173
Molecular FormulaC20H15F3N2O4S3
Molecular Weight500.55 g/mol
Exact Mass500.01
IUPAC NameS-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3cscc3C(F)(F)F)nc2)cc1
InChIInChI=1S/C20H15F3N2O4S3/c1-12(26)31-11-19(27)13-2-5-15(6-3-13)32(28,29)25-14-4-7-18(24-8-14)16-9-30-10-17(16)20(21,22)23/h2-10,25H,11H2,1H3
InChIKeyJCISJXDMCBKXOY-UHFFFAOYSA-N
XLogP5.09
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11624484
S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11603343
S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11689172
S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate
CID 58599182
S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 58599201
S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11210494
S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 89220456
S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11547054
S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11559682
3-amino-4-oxo-4-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]sulfanylbutanoic acid
CID 11341124
S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11718384
S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11553823

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate (CID 58599173) is S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3cscc3C(F)(F)F)nc2)cc1.
What is the InChIKey of S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate?
The InChIKey is JCISJXDMCBKXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4S3/c1-12(26)31-11-19(27)13-2-5-15(6-3-13)32(28,29)25-14-4-7-18(24-8-14)16-9-30-10-17(16)20(21,22)23/h2-10,25H,11H2,1H3.
What are the key properties of S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate?
S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate has a molecular weight of 500.55 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate is sourced from PubChem (CID 58599173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).