2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide

C17H19N3O4S — CID 9113458

IUPAC2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN(CC(=O)NCc1cccs1)c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4S/c1-3-19(11-17(22)18-10-14-5-4-8-25-14)15-7-6-13(12(2)21)9-16(15)20(23)24/h4-9H,3,10-11H2,1-2H3,(H,18,22)
InChIKeySJNCXNRZJMHRKU-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.00
Rot. Bonds8

About 2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide

2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 9113458) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID9113458
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN(CC(=O)NCc1cccs1)c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4S/c1-3-19(11-17(22)18-10-14-5-4-8-25-14)15-7-6-13(12(2)21)9-16(15)20(23)24/h4-9H,3,10-11H2,1-2H3,(H,18,22)
InChIKeySJNCXNRZJMHRKU-UHFFFAOYSA-N
XLogP3.00
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.00
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'}

Analyze 2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide 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-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 9113455
2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(4-methoxyphenyl)acetamide
CID 9113931
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
2-[ethyl-(2-nitrophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 2424003
2-(N-ethyl-4-fluoro-2-nitroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 9113030
2-[ethyl-[2-(2-nitrophenoxy)acetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8960861
N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide
CID 82993126
4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde
CID 60658726
2-[ethyl-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 24565711
N-ethyl-4-nitro-3-(thiophen-2-ylmethylamino)benzamide
CID 82989813
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2481072

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide (CID 9113458) is 2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide is CCN(CC(=O)NCc1cccs1)c1ccc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is SJNCXNRZJMHRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-3-19(11-17(22)18-10-14-5-4-8-25-14)15-7-6-13(12(2)21)9-16(15)20(23)24/h4-9H,3,10-11H2,1-2H3,(H,18,22).
What are the key properties of 2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide?
2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 361.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 9113458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).