[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

C20H23NO4S2 — CID 8948302

IUPAC[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
SMILESO=C(COC(=O)COc1ccc2c(c1)CCC2)NCCSCc1cccs1
InChIInChI=1S/C20H23NO4S2/c22-19(21-8-10-26-14-18-5-2-9-27-18)12-25-20(23)13-24-17-7-6-15-3-1-4-16(15)11-17/h2,5-7,9,11H,1,3-4,8,10,12-14H2,(H,21,22)
InChIKeyJCKUXSYBFXQAQQ-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.21
Rot. Bonds10

About [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (PubChem CID 8948302) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
PubChem CID8948302
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Name[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
SMILESO=C(COC(=O)COc1ccc2c(c1)CCC2)NCCSCc1cccs1
InChIInChI=1S/C20H23NO4S2/c22-19(21-8-10-26-14-18-5-2-9-27-18)12-25-20(23)13-24-17-7-6-15-3-1-4-16(15)11-17/h2,5-7,9,11H,1,3-4,8,10,12-14H2,(H,21,22)
InChIKeyJCKUXSYBFXQAQQ-UHFFFAOYSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1H-inden-5-yloxy)-N-(2-thiophen-2-ylethyl)acetamide
CID 27770063
2-(4-chlorophenoxy)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
CID 7582665
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7570735
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate
CID 8866315
N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]-2-thiophen-2-ylacetamide
CID 113101560
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methylsulfonylbenzoate
CID 8955143
[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] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728842
N-(2-acetamidoethyl)-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 26655876
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 4673954
N-(2,3-dihydro-1H-inden-5-yl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8570201
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-chlorobenzoate
CID 8860321

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The IUPAC name of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (CID 8948302) is [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.
What is the SMILES notation for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The canonical SMILES for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is O=C(COC(=O)COc1ccc2c(c1)CCC2)NCCSCc1cccs1.
What is the InChIKey of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The InChIKey is JCKUXSYBFXQAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S2/c22-19(21-8-10-26-14-18-5-2-9-27-18)12-25-20(23)13-24-17-7-6-15-3-1-4-16(15)11-17/h2,5-7,9,11H,1,3-4,8,10,12-14H2,(H,21,22).
What are the key properties of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate has a molecular weight of 405.54 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is sourced from PubChem (CID 8948302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).