S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate

C60H47F9N6O13S8 — CID 158259296

IUPACS-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2coc(-c3cc(C(F)(F)F)ccn3)c2)cc1.CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(F)(F)F)s3)n(C)c2)cc1.CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2cc(-c3ccccn3)sc2C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O5S2.C20H17F3N2O4S3.C20H15F3N2O4S3/c1-12(26)31-11-18(27)13-2-4-15(5-3-13)25-32(28,29)16-9-19(30-10-16)17-8-14(6-7-24-17)20(21,22)23;1-12(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;1-12(26)30-11-17(27)13-5-7-14(8-6-13)32(28,29)25-16-10-18(15-4-2-3-9-24-15)31-19(16)20(21,22)23/h2-10,25H,11H2,1H3;3-10,24H,11H2,1-2H3;2-10,25H,11H2,1H3
InChIKeyGHRILGDLBWDGBP-UHFFFAOYSA-N
MW1487.58 g/mol
LogP14.75
Rot. Bonds21

About S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate

S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate (PubChem CID 158259296) has the molecular formula C60H47F9N6O13S8 and a molecular weight of 1487.58 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;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate
PubChem CID158259296
Molecular FormulaC60H47F9N6O13S8
Molecular Weight1487.58 g/mol
Exact Mass1486.08
IUPAC NameS-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2coc(-c3cc(C(F)(F)F)ccn3)c2)cc1.CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(F)(F)F)s3)n(C)c2)cc1.CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2cc(-c3ccccn3)sc2C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O5S2.C20H17F3N2O4S3.C20H15F3N2O4S3/c1-12(26)31-11-18(27)13-2-4-15(5-3-13)25-32(28,29)16-9-19(30-10-16)17-8-14(6-7-24-17)20(21,22)23;1-12(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;1-12(26)30-11-17(27)13-5-7-14(8-6-13)32(28,29)25-16-10-18(15-4-2-3-9-24-15)31-19(16)20(21,22)23/h2-10,25H,11H2,1H3;3-10,24H,11H2,1-2H3;2-10,25H,11H2,1H3
InChIKeyGHRILGDLBWDGBP-UHFFFAOYSA-N
XLogP14.75
TPSA284.78 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001487.58
LogP ≤ 514.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate with MolForge

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Related Compounds

S-[2-[4-[[6-(furan-3-yl)-5-(trifluoromethyl)-3-pyridinyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-[2-hydroxyethyl-[5-(2H-pyrrol-3-yl)furan-3-yl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-[[1-methyl-5-(2-methylpyrazol-3-yl)pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-[[5-(2-methylpyrazol-3-yl)furan-3-yl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-[[6-(1-methylpyrrol-3-yl)-3-pyridinyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-[[5-(1,2-oxazol-3-yl)furan-3-yl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate
CID 157486394
S-[2-[4-[[4-(furan-3-yl)phenyl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate;S-[2-[4-[[4-(furan-2-yl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[(4-pyridin-2-ylphenyl)methylsulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[(4-pyridin-3-ylphenyl)sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[(4-pyridin-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[(4-pyridin-4-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[(4-thiophen-3-ylphenyl)sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate
CID 161228507

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;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate (CID 158259296) is S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] 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;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2coc(-c3cc(C(F)(F)F)ccn3)c2)cc1.CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(F)(F)F)s3)n(C)c2)cc1.CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2cc(-c3ccccn3)sc2C(F)(F)F)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;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate?
The InChIKey is GHRILGDLBWDGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O5S2.C20H17F3N2O4S3.C20H15F3N2O4S3/c1-12(26)31-11-18(27)13-2-4-15(5-3-13)25-32(28,29)16-9-19(30-10-16)17-8-14(6-7-24-17)20(21,22)23;1-12(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;1-12(26)30-11-17(27)13-5-7-14(8-6-13)32(28,29)25-16-10-18(15-4-2-3-9-24-15)31-19(16)20(21,22)23/h2-10,25H,11H2,1H3;3-10,24H,11H2,1-2H3;2-10,25H,11H2,1H3.
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-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate?
S-[2-[4-[[1-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]pyrrol-3-yl]sulfamoyl]phenyl]-2-oxoethyl] ethanethioate;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate has a molecular weight of 1487.58 g/mol, XLogP of 14.75, 21 rotatable bonds, 3 hydrogen bond donors, and 21 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;S-[2-oxo-2-[4-[[5-pyridin-2-yl-2-(trifluoromethyl)thiophen-3-yl]sulfamoyl]phenyl]ethyl] ethanethioate;S-[2-oxo-2-[4-[[5-[4-(trifluoromethyl)-2-pyridinyl]furan-3-yl]sulfonylamino]phenyl]ethyl] ethanethioate is sourced from PubChem (CID 158259296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).