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

C15H16ClN3O3S — CID 9113455

IUPAC2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN(CC(=O)NCc1cccs1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O3S/c1-2-18(10-15(20)17-9-12-4-3-7-23-12)13-6-5-11(16)8-14(13)19(21)22/h3-8H,2,9-10H2,1H3,(H,17,20)
InChIKeyRRGAUOUOCRKDLB-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.45
Rot. Bonds7

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

2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 9113455) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is 2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID9113455
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN(CC(=O)NCc1cccs1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O3S/c1-2-18(10-15(20)17-9-12-4-3-7-23-12)13-6-5-11(16)8-14(13)19(21)22/h3-8H,2,9-10H2,1H3,(H,17,20)
InChIKeyRRGAUOUOCRKDLB-UHFFFAOYSA-N
XLogP3.45
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 9113458
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906350
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
2-[ethyl-(2-nitrophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 2424003
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate
CID 2590084
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
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
2-[1-(2,4-dichlorophenyl)ethyl-methylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 55569034
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
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 9113454

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide (CID 9113455) is 2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide is CCN(CC(=O)NCc1cccs1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is RRGAUOUOCRKDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-2-18(10-15(20)17-9-12-4-3-7-23-12)13-6-5-11(16)8-14(13)19(21)22/h3-8H,2,9-10H2,1H3,(H,17,20).
What are the key properties of 2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide?
2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 353.83 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 9113455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).