S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

C18H15NO4S3 — CID 11718384

IUPACS-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2csc3ccccc23)cc1
InChIInChI=1S/C18H15NO4S3/c1-12(20)24-10-16(21)13-6-8-14(9-7-13)19-26(22,23)18-11-25-17-5-3-2-4-15(17)18/h2-9,11,19H,10H2,1H3
InChIKeyPSUMEHUPHDJQOL-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.16
Rot. Bonds6

About S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11718384) has the molecular formula C18H15NO4S3 and a molecular weight of 405.52 g/mol. Its IUPAC name is S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
PubChem CID11718384
Molecular FormulaC18H15NO4S3
Molecular Weight405.52 g/mol
Exact Mass405.02
IUPAC NameS-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2csc3ccccc23)cc1
InChIInChI=1S/C18H15NO4S3/c1-12(20)24-10-16(21)13-6-8-14(9-7-13)19-26(22,23)18-11-25-17-5-3-2-4-15(17)18/h2-9,11,19H,10H2,1H3
InChIKeyPSUMEHUPHDJQOL-UHFFFAOYSA-N
XLogP4.16
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.16
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-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11210494
S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate
CID 58599182
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-[(1,2-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-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 89220456
(2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid
CID 120968771
N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1-benzothiophene-3-sulfonamide;hydrochloride
CID 67984145
S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
CID 10584638
4-(1-benzothiophen-3-ylsulfonylamino)-2-ethylbutanoic acid
CID 166236422
S-[2-oxo-2-[4-[[6-[4-(trifluoromethyl)thiophen-3-yl]-3-pyridinyl]sulfamoyl]phenyl]ethyl] ethanethioate
CID 58599173

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate (CID 11718384) is S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2csc3ccccc23)cc1.
What is the InChIKey of S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is PSUMEHUPHDJQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S3/c1-12(20)24-10-16(21)13-6-8-14(9-7-13)19-26(22,23)18-11-25-17-5-3-2-4-15(17)18/h2-9,11,19H,10H2,1H3.
What are the key properties of S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 405.52 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11718384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).