S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate

C14H13N3O4S2 — CID 11624484

IUPACS-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cncnc2)cc1
InChIInChI=1S/C14H13N3O4S2/c1-10(18)22-8-14(19)11-2-4-12(5-3-11)17-23(20,21)13-6-15-9-16-7-13/h2-7,9,17H,8H2,1H3
InChIKeyYCBCSZBQRKPJJC-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.74
Rot. Bonds6

About S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate

S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate (PubChem CID 11624484) has the molecular formula C14H13N3O4S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
PubChem CID11624484
Molecular FormulaC14H13N3O4S2
Molecular Weight351.41 g/mol
Exact Mass351.03
IUPAC NameS-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cncnc2)cc1
InChIInChI=1S/C14H13N3O4S2/c1-10(18)22-8-14(19)11-2-4-12(5-3-11)17-23(20,21)13-6-15-9-16-7-13/h2-7,9,17H,8H2,1H3
InChIKeyYCBCSZBQRKPJJC-UHFFFAOYSA-N
XLogP1.74
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.74
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-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11559682
S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11603343
S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11210494
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-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 89220456
S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11553823
4-acetyl-N-pyrimidin-5-ylbenzenesulfonamide
CID 104856664
S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate
CID 58599173
S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11718384
S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11547054
S-[2-oxo-2-[4-(quinoxalin-6-ylsulfonylamino)phenyl]ethyl] pyridine-3-carbothioate
CID 11712388

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate (CID 11624484) is S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cncnc2)cc1.
What is the InChIKey of S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate?
The InChIKey is YCBCSZBQRKPJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S2/c1-10(18)22-8-14(19)11-2-4-12(5-3-11)17-23(20,21)13-6-15-9-16-7-13/h2-7,9,17H,8H2,1H3.
What are the key properties of S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate?
S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate has a molecular weight of 351.41 g/mol, XLogP of 1.74, 6 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-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate is sourced from PubChem (CID 11624484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).