N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide

C14H15N3O3S — CID 82993126

IUPACN-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide
SMILESCCNC(=O)c1ccc(NCc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3S/c1-2-15-14(18)10-5-6-12(13(8-10)17(19)20)16-9-11-4-3-7-21-11/h3-8,16H,2,9H2,1H3,(H,15,18)
InChIKeyKEZSDSPMYJCUKS-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.02
Rot. Bonds6

About N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide

N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide (PubChem CID 82993126) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide
PubChem CID82993126
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide
SMILESCCNC(=O)c1ccc(NCc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O3S/c1-2-15-14(18)10-5-6-12(13(8-10)17(19)20)16-9-11-4-3-7-21-11/h3-8,16H,2,9H2,1H3,(H,15,18)
InChIKeyKEZSDSPMYJCUKS-UHFFFAOYSA-N
XLogP3.02
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.02
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

N-ethyl-4-nitro-3-(thiophen-2-ylmethylamino)benzamide
CID 82989813
N-methyl-3-nitro-4-(2-thiophen-2-ylethylamino)benzamide
CID 78969745
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide
CID 114617541
4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 104579379
4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749
N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide
CID 106191298
N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide
CID 82991748
3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82991232
N-ethyl-4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzamide
CID 82989833
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide?
The IUPAC name of N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide (CID 82993126) is N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide.
What is the SMILES notation for N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide?
The canonical SMILES for N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide is CCNC(=O)c1ccc(NCc2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide?
The InChIKey is KEZSDSPMYJCUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-2-15-14(18)10-5-6-12(13(8-10)17(19)20)16-9-11-4-3-7-21-11/h3-8,16H,2,9H2,1H3,(H,15,18).
What are the key properties of N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide?
N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide has a molecular weight of 305.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide is sourced from PubChem (CID 82993126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).