[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate

C14H12N2O5S — CID 2364024

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCc1cccs1
InChIInChI=1S/C14H12N2O5S/c17-13(15-8-12-5-2-6-22-12)9-21-14(18)10-3-1-4-11(7-10)16(19)20/h1-7H,8-9H2,(H,15,17)
InChIKeyLAWDRBCFYIJKIB-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.13
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate (PubChem CID 2364024) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate
PubChem CID2364024
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCc1cccs1
InChIInChI=1S/C14H12N2O5S/c17-13(15-8-12-5-2-6-22-12)9-21-14(18)10-3-1-4-11(7-10)16(19)20/h1-7H,8-9H2,(H,15,17)
InChIKeyLAWDRBCFYIJKIB-UHFFFAOYSA-N
XLogP2.13
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2409541
[2-(4-Nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 1606822
[2-(3-Acetylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2353604
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2401181
[2-(Benzhydrylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2416409
5-Nitro-2-thiophenecarboxylic acid [2-oxo-2-(1-phenylethylamino)ethyl] ester
CID 3303189
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3350604
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 3432786
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3987014
Methyl 4-{[2-(benzylamino)-2-oxoethyl]thio}-3-nitrobenzoate
CID 4615996
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate
CID 4828912
5-Nitro-2-thiophenecarboxylic acid [2-oxo-2-[[oxo-[(phenylmethyl)amino]methyl]amino]ethyl] ester
CID 4832447

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate (CID 2364024) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate?
The InChIKey is LAWDRBCFYIJKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c17-13(15-8-12-5-2-6-22-12)9-21-14(18)10-3-1-4-11(7-10)16(19)20/h1-7H,8-9H2,(H,15,17).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate has a molecular weight of 320.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate is sourced from PubChem (CID 2364024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).