N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide

C17H18N4O6S — CID 4158180

IUPACN-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide
SMILESO=C(NCC(c1cccs1)N1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O6S/c22-17(12-8-13(20(23)24)10-14(9-12)21(25)26)18-11-15(16-2-1-7-28-16)19-3-5-27-6-4-19/h1-2,7-10,15H,3-6,11H2,(H,18,22)
InChIKeyQLQQNGYCZGTTTG-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.37
Rot. Bonds7

About N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide

N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide (PubChem CID 4158180) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide
PubChem CID4158180
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC NameN-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide
SMILESO=C(NCC(c1cccs1)N1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O6S/c22-17(12-8-13(20(23)24)10-14(9-12)21(25)26)18-11-15(16-2-1-7-28-16)19-3-5-27-6-4-19/h1-2,7-10,15H,3-6,11H2,(H,18,22)
InChIKeyQLQQNGYCZGTTTG-UHFFFAOYSA-N
XLogP2.37
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(dimethylamino)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide
CID 3902828
N-[2-{3-nitrophenyl}-1-(1-piperidinylcarbonyl)vinyl]-2-thiophenecarboxamide
CID 1115889
N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]-4-nitrobenzamide
CID 3416523
N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]-3-nitrobenzamide
CID 4596240
N-(4-{[2-(4-morpholinyl)-5-nitrobenzoyl]amino}phenyl)-2-thiophenecarboxamide
CID 4982458
4-chloro-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-nitrobenzamide
CID 5121986
2-morpholin-4-yl-5-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 7408936
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)sulfonylamino]benzamide;hydrochloride
CID 12006264
Ethyl [(4-{[(2-morpholin-4-ylethyl)amino]carbonyl}-2-nitrophenyl)thio]acetate
CID 23857579
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 35969187
N-(2-morpholinoethyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 1479987
3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide
CID 24817946

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide (CID 4158180) is N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide is O=C(NCC(c1cccs1)N1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide?
The InChIKey is QLQQNGYCZGTTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c22-17(12-8-13(20(23)24)10-14(9-12)21(25)26)18-11-15(16-2-1-7-28-16)19-3-5-27-6-4-19/h1-2,7-10,15H,3-6,11H2,(H,18,22).
What are the key properties of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide?
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide has a molecular weight of 406.42 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 4158180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).