(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate

C14H12N2O5S — CID 7650960

IUPAC(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5S/c1-15-10-5-4-9(7-11(10)16(19)20)14(18)21-8-12(17)13-3-2-6-22-13/h2-7,15H,8H2,1H3
InChIKeyUUIMUXWPNOBRBU-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.74
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate

(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate (PubChem CID 7650960) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate
PubChem CID7650960
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5S/c1-15-10-5-4-9(7-11(10)16(19)20)14(18)21-8-12(17)13-3-2-6-22-13/h2-7,15H,8H2,1H3
InChIKeyUUIMUXWPNOBRBU-UHFFFAOYSA-N
XLogP2.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
(2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate
CID 9390793
[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262511
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 29465961
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate
CID 2602739
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 35588003
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 46558384

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate (CID 7650960) is (2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)c2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate?
The InChIKey is UUIMUXWPNOBRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-15-10-5-4-9(7-11(10)16(19)20)14(18)21-8-12(17)13-3-2-6-22-13/h2-7,15H,8H2,1H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate?
(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate has a molecular weight of 320.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).