[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate

C17H16F3NO3S2 — CID 8864901

IUPAC[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cccc(C(F)(F)F)c1)NCCSCc1cccs1
InChIInChI=1S/C17H16F3NO3S2/c18-17(19,20)13-4-1-3-12(9-13)16(23)24-10-15(22)21-6-8-25-11-14-5-2-7-26-14/h1-5,7,9H,6,8,10-11H2,(H,21,22)
InChIKeyHPNYSXSMMFJYNP-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.97
Rot. Bonds8

About [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate

[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate (PubChem CID 8864901) has the molecular formula C17H16F3NO3S2 and a molecular weight of 403.45 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate
PubChem CID8864901
Molecular FormulaC17H16F3NO3S2
Molecular Weight403.45 g/mol
Exact Mass403.05
IUPAC Name[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cccc(C(F)(F)F)c1)NCCSCc1cccs1
InChIInChI=1S/C17H16F3NO3S2/c18-17(19,20)13-4-1-3-12(9-13)16(23)24-10-15(22)21-6-8-25-11-14-5-2-7-26-14/h1-5,7,9H,6,8,10-11H2,(H,21,22)
InChIKeyHPNYSXSMMFJYNP-UHFFFAOYSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] 3-fluorobenzoate
CID 8868542
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 7603968
[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-(2-oxopyrrolidin-1-yl)benzoate
CID 8728842
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate
CID 8955143
[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-(2-oxopyrrolidin-1-yl)benzoate
CID 8950995
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methoxynaphthalene-1-carboxylate
CID 9066447
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate
CID 8866793
N-(4-thiophen-2-ylbutyl)-3-(trifluoromethyl)benzamide
CID 174746651

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate (CID 8864901) is [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate is O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCCSCc1cccs1.
What is the InChIKey of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is HPNYSXSMMFJYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3S2/c18-17(19,20)13-4-1-3-12(9-13)16(23)24-10-15(22)21-6-8-25-11-14-5-2-7-26-14/h1-5,7,9H,6,8,10-11H2,(H,21,22).
What are the key properties of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate?
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 403.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 8864901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).