[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate

C22H19ClN2O7S — CID 28598905

IUPAC[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCc2cccs2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19ClN2O7S/c1-30-20-11-14(22(27)31-13-21(26)24-9-8-16-3-2-10-33-16)4-6-19(20)32-18-7-5-15(23)12-17(18)25(28)29/h2-7,10-12H,8-9,13H2,1H3,(H,24,26)
InChIKeyRSAGMQNYAAJDCS-UHFFFAOYSA-N
MW490.92 g/mol
LogP4.63
Rot. Bonds10

About [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate (PubChem CID 28598905) has the molecular formula C22H19ClN2O7S and a molecular weight of 490.92 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
PubChem CID28598905
Molecular FormulaC22H19ClN2O7S
Molecular Weight490.92 g/mol
Exact Mass490.06
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCc2cccs2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19ClN2O7S/c1-30-20-11-14(22(27)31-13-21(26)24-9-8-16-3-2-10-33-16)4-6-19(20)32-18-7-5-15(23)12-17(18)25(28)29/h2-7,10-12H,8-9,13H2,1H3,(H,24,26)
InChIKeyRSAGMQNYAAJDCS-UHFFFAOYSA-N
XLogP4.63
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575768
(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575796
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 7604249
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 8946943
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 27213915
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616487
[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581235
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388212
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methoxybenzoate
CID 8866793
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
CID 119524853

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate (CID 28598905) is [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)NCCc2cccs2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
The InChIKey is RSAGMQNYAAJDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O7S/c1-30-20-11-14(22(27)31-13-21(26)24-9-8-16-3-2-10-33-16)4-6-19(20)32-18-7-5-15(23)12-17(18)25(28)29/h2-7,10-12H,8-9,13H2,1H3,(H,24,26).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate has a molecular weight of 490.92 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate is sourced from PubChem (CID 28598905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).