N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide

C16H19N3O3S — CID 42548875

IUPACN-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC[C@@H](c2ccsc2)N(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3S/c1-11-13(5-4-6-14(11)19(21)22)16(20)17-9-15(18(2)3)12-7-8-23-10-12/h4-8,10,15H,9H2,1-3H3,(H,17,20)/t15-/m0/s1
InChIKeySNIXCRPQMBSGKG-HNNXBMFYSA-N
MW333.41 g/mol
LogP3.00
Rot. Bonds6

About N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide

N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide (PubChem CID 42548875) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide
PubChem CID42548875
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC[C@@H](c2ccsc2)N(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3S/c1-11-13(5-4-6-14(11)19(21)22)16(20)17-9-15(18(2)3)12-7-8-23-10-12/h4-8,10,15H,9H2,1-3H3,(H,17,20)/t15-/m0/s1
InChIKeySNIXCRPQMBSGKG-HNNXBMFYSA-N
XLogP3.00
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.00
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

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 45001824
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide
CID 121133775
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
CID 42910730
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 90496477
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide
CID 30856514
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide
CID 32631383
2-bromo-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]benzamide
CID 16931182
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methylsulfonylbenzamide
CID 33090690
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2,6-dimethoxybenzamide
CID 16931120
1-N,4-N-bis[2-(dimethylamino)-2-thiophen-3-ylethyl]benzene-1,4-dicarboxamide
CID 46592184
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide (CID 42548875) is N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NC[C@@H](c2ccsc2)N(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is SNIXCRPQMBSGKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11-13(5-4-6-14(11)19(21)22)16(20)17-9-15(18(2)3)12-7-8-23-10-12/h4-8,10,15H,9H2,1-3H3,(H,17,20)/t15-/m0/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide?
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 333.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 42548875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).