[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate

C20H19NO3S2 — CID 8866315

IUPAC[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2c1)NCCSCc1cccs1
InChIInChI=1S/C20H19NO3S2/c22-19(21-9-11-25-14-18-6-3-10-26-18)13-24-20(23)17-8-7-15-4-1-2-5-16(15)12-17/h1-8,10,12H,9,11,13-14H2,(H,21,22)
InChIKeyPISJAIKZASQORD-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.11
Rot. Bonds8

About [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate

[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate (PubChem CID 8866315) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate
PubChem CID8866315
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2c1)NCCSCc1cccs1
InChIInChI=1S/C20H19NO3S2/c22-19(21-9-11-25-14-18-6-3-10-26-18)13-24-20(23)17-8-7-15-4-1-2-5-16(15)12-17/h1-8,10,12H,9,11,13-14H2,(H,21,22)
InChIKeyPISJAIKZASQORD-UHFFFAOYSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.11
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] 4-fluorobenzoate
CID 8861273
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-2-carboxylate
CID 2480266
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-fluorobenzoate
CID 8868542
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(trifluoromethyl)benzoate
CID 8864901
[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] 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
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-methoxynaphthalene-1-carboxylate
CID 9066447
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-hydroxy-3-methylbenzoate
CID 8938024
2-(4-chlorophenoxy)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
CID 7582665
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 8948302

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate (CID 8866315) is [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate is O=C(COC(=O)c1ccc2ccccc2c1)NCCSCc1cccs1.
What is the InChIKey of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate?
The InChIKey is PISJAIKZASQORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S2/c22-19(21-9-11-25-14-18-6-3-10-26-18)13-24-20(23)17-8-7-15-4-1-2-5-16(15)12-17/h1-8,10,12H,9,11,13-14H2,(H,21,22).
What are the key properties of [2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate?
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] naphthalene-2-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 4.11, 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] naphthalene-2-carboxylate is sourced from PubChem (CID 8866315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).