[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

C16H14N2O6S — CID 8662268

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6S/c1-10-4-5-11(7-12(10)18(22)23)13(19)9-24-15(20)8-17-16(21)14-3-2-6-25-14/h2-7H,8-9H2,1H3,(H,17,21)
InChIKeyUDCYIJVEYOTPKT-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.12
Rot. Bonds7

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (PubChem CID 8662268) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
PubChem CID8662268
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6S/c1-10-4-5-11(7-12(10)18(22)23)13(19)9-24-15(20)8-17-16(21)14-3-2-6-25-14/h2-7H,8-9H2,1H3,(H,17,21)
InChIKeyUDCYIJVEYOTPKT-UHFFFAOYSA-N
XLogP2.12
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.12
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

N'-(4-methyl-3-nitrobenzoyl)thiophene-2-carbohydrazide
CID 3316001
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662292
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662283
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 9066280
[2-(3-fluorophenyl)-2-oxoethyl] 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 8677246
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644714
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 9066291
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590041
(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate
CID 7650960

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (CID 8662268) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is Cc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The InChIKey is UDCYIJVEYOTPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c1-10-4-5-11(7-12(10)18(22)23)13(19)9-24-15(20)8-17-16(21)14-3-2-6-25-14/h2-7H,8-9H2,1H3,(H,17,21).
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 362.36 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 8662268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).