[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate

C15H14N2O5S — CID 2364067

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)NCc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5S/c1-10-7-11(4-5-13(10)17(20)21)15(19)22-9-14(18)16-8-12-3-2-6-23-12/h2-7H,8-9H2,1H3,(H,16,18)
InChIKeyIHGFHXCIHACZKP-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.44
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate (PubChem CID 2364067) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate
PubChem CID2364067
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)NCc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5S/c1-10-7-11(4-5-13(10)17(20)21)15(19)22-9-14(18)16-8-12-3-2-6-23-12/h2-7H,8-9H2,1H3,(H,16,18)
InChIKeyIHGFHXCIHACZKP-UHFFFAOYSA-N
XLogP2.44
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate (CID 2364067) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)NCc2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is IHGFHXCIHACZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-10-7-11(4-5-13(10)17(20)21)15(19)22-9-14(18)16-8-12-3-2-6-23-12/h2-7H,8-9H2,1H3,(H,16,18).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 334.35 g/mol, XLogP of 2.44, 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-methyl-4-nitrobenzoate is sourced from PubChem (CID 2364067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).