[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C17H16N2O6S — CID 7890967

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C17H16N2O6S/c1-11-4-5-12(19(23)24)9-13(11)18-16(21)10-25-17(22)7-6-14(20)15-3-2-8-26-15/h2-5,8-9H,6-7,10H2,1H3,(H,18,21)
InChIKeyOXYHALJFCXXAOG-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.11
Rot. Bonds8

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 7890967) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID7890967
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C17H16N2O6S/c1-11-4-5-12(19(23)24)9-13(11)18-16(21)10-25-17(22)7-6-14(20)15-3-2-8-26-15/h2-5,8-9H,6-7,10H2,1H3,(H,18,21)
InChIKeyOXYHALJFCXXAOG-UHFFFAOYSA-N
XLogP3.11
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.11
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'}

Analyze [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5167185
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491755
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856573
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2497620
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523956
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891014
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828504
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505655
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705057
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 40678703

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 7890967) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is OXYHALJFCXXAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-11-4-5-12(19(23)24)9-13(11)18-16(21)10-25-17(22)7-6-14(20)15-3-2-8-26-15/h2-5,8-9H,6-7,10H2,1H3,(H,18,21).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 376.39 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7890967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).