S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate

C20H17NO4S3 — CID 58599182

IUPACS-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C20H17NO4S3/c1-14(22)27-13-19(23)15-4-8-17(9-5-15)21-28(24,25)18-10-6-16(7-11-18)20-3-2-12-26-20/h2-12,21H,13H2,1H3
InChIKeyBCQFZXSBEXEJHI-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.68
Rot. Bonds7

About S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate

S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate (PubChem CID 58599182) has the molecular formula C20H17NO4S3 and a molecular weight of 431.56 g/mol. Its IUPAC name is S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate
PubChem CID58599182
Molecular FormulaC20H17NO4S3
Molecular Weight431.56 g/mol
Exact Mass431.03
IUPAC NameS-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C20H17NO4S3/c1-14(22)27-13-19(23)15-4-8-17(9-5-15)21-28(24,25)18-10-6-16(7-11-18)20-3-2-12-26-20/h2-12,21H,13H2,1H3
InChIKeyBCQFZXSBEXEJHI-UHFFFAOYSA-N
XLogP4.68
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11689172
S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 89220456
S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11210494
S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11603343
S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11624484
S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11553823
S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11718384
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-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate
CID 58599173
N-fluoro-4-thiophen-2-ylbenzenesulfonamide
CID 87730443
S-[2-[4-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate
CID 11597106
S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11559682

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate (CID 58599182) is S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cccs3)cc2)cc1.
What is the InChIKey of S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate?
The InChIKey is BCQFZXSBEXEJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S3/c1-14(22)27-13-19(23)15-4-8-17(9-5-15)21-28(24,25)18-10-6-16(7-11-18)20-3-2-12-26-20/h2-12,21H,13H2,1H3.
What are the key properties of S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate?
S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate has a molecular weight of 431.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate is sourced from PubChem (CID 58599182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).