3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide

C13H13N3O3S — CID 66356109

IUPAC3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide
SMILESCCNc1cc(C(=O)Nc2ccsc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3S/c1-2-14-11-7-9(3-4-12(11)16(18)19)13(17)15-10-5-6-20-8-10/h3-8,14H,2H2,1H3,(H,15,17)
InChIKeyXZXBOLQLQXBHAI-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.34
Rot. Bonds5

About 3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide

3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide (PubChem CID 66356109) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide.

Molecular Properties

Compound Name3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide
PubChem CID66356109
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide
SMILESCCNc1cc(C(=O)Nc2ccsc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3S/c1-2-14-11-7-9(3-4-12(11)16(18)19)13(17)15-10-5-6-20-8-10/h3-8,14H,2H2,1H3,(H,15,17)
InChIKeyXZXBOLQLQXBHAI-UHFFFAOYSA-N
XLogP3.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.34
H-Bond Donors ≤ 52
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

4-(ethylamino)-3-methyl-N-thiophen-3-ylbenzamide
CID 66354623
3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide
CID 62681723
3-(ethylamino)-N-hexan-3-yl-4-nitrobenzamide
CID 62680325
1-N,3-N-diethyl-4-nitrobenzene-1,3-diamine
CID 57469469
3-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63963591
4-(ethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
CID 26087424
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
3-(ethylamino)-N-(2-methoxyethyl)-N-methyl-4-nitrobenzamide
CID 62680516
3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide
CID 80715844
N-ethyl-4-nitro-3-(thiophen-2-ylmethylamino)benzamide
CID 82989813
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 79379535

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide?
The IUPAC name of 3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide (CID 66356109) is 3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide.
What is the SMILES notation for 3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide?
The canonical SMILES for 3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide is CCNc1cc(C(=O)Nc2ccsc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide?
The InChIKey is XZXBOLQLQXBHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-2-14-11-7-9(3-4-12(11)16(18)19)13(17)15-10-5-6-20-8-10/h3-8,14H,2H2,1H3,(H,15,17).
What are the key properties of 3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide?
3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide has a molecular weight of 291.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-4-nitro-N-thiophen-3-ylbenzamide is sourced from PubChem (CID 66356109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).