[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate

C17H19NO5S3 — CID 8955143

IUPAC[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NCCSCc2cccs2)cc1
InChIInChI=1S/C17H19NO5S3/c1-26(21,22)15-6-4-13(5-7-15)17(20)23-11-16(19)18-8-10-24-12-14-3-2-9-25-14/h2-7,9H,8,10-12H2,1H3,(H,18,19)
InChIKeyHSMQBECNDFNGKG-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.36
Rot. Bonds9

About [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate

[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate (PubChem CID 8955143) has the molecular formula C17H19NO5S3 and a molecular weight of 413.54 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate
PubChem CID8955143
Molecular FormulaC17H19NO5S3
Molecular Weight413.54 g/mol
Exact Mass413.04
IUPAC Name[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NCCSCc2cccs2)cc1
InChIInChI=1S/C17H19NO5S3/c1-26(21,22)15-6-4-13(5-7-15)17(20)23-11-16(19)18-8-10-24-12-14-3-2-9-25-14/h2-7,9H,8,10-12H2,1H3,(H,18,19)
InChIKeyHSMQBECNDFNGKG-UHFFFAOYSA-N
XLogP2.36
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-fluorobenzoate
CID 8861273
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate
CID 8866315
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate
CID 8864901
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-fluorobenzoate
CID 8868542
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8950995
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-chlorobenzoate
CID 8860321
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-hydroxy-3-methylbenzoate
CID 8938024
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methoxynaphthalene-1-carboxylate
CID 9066447
4-(methylsulfamoyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 17443070
[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2665456
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728842
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate (CID 8955143) is [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCCSCc2cccs2)cc1.
What is the InChIKey of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate?
The InChIKey is HSMQBECNDFNGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S3/c1-26(21,22)15-6-4-13(5-7-15)17(20)23-11-16(19)18-8-10-24-12-14-3-2-9-25-14/h2-7,9H,8,10-12H2,1H3,(H,18,19).
What are the key properties of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate?
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate has a molecular weight of 413.54 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 8955143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).