2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide

C21H19N3O4S — CID 55689206

IUPAC2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide
SMILESCN(C)c1ccc(C(=O)c2ccccc2C(=O)NCc2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O4S/c1-23(2)18-8-7-15(11-19(18)24(27)28)20(25)16-5-3-4-6-17(16)21(26)22-12-14-9-10-29-13-14/h3-11,13H,12H2,1-2H3,(H,22,26)
InChIKeyGTYWGBDNYAZAQW-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.88
Rot. Bonds7

About 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide

2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide (PubChem CID 55689206) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide
PubChem CID55689206
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide
SMILESCN(C)c1ccc(C(=O)c2ccccc2C(=O)NCc2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O4S/c1-23(2)18-8-7-15(11-19(18)24(27)28)20(25)16-5-3-4-6-17(16)21(26)22-12-14-9-10-29-13-14/h3-11,13H,12H2,1-2H3,(H,22,26)
InChIKeyGTYWGBDNYAZAQW-UHFFFAOYSA-N
XLogP3.88
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.88
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'}

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Related Compounds

2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 55596255
N-(cyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 34832562
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(ethylamino)ethyl]benzamide
CID 119505274
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
CID 32581309
N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 119495478
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 55546508
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55546853
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 120506662
N-(dicyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 55547192
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide
CID 71891603
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]benzamide
CID 55869932

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide?
The IUPAC name of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide (CID 55689206) is 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide.
What is the SMILES notation for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide?
The canonical SMILES for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide is CN(C)c1ccc(C(=O)c2ccccc2C(=O)NCc2ccsc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide?
The InChIKey is GTYWGBDNYAZAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-23(2)18-8-7-15(11-19(18)24(27)28)20(25)16-5-3-4-6-17(16)21(26)22-12-14-9-10-29-13-14/h3-11,13H,12H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide?
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide has a molecular weight of 409.47 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 55689206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).