N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide

C17H21N3O5S — CID 30834319

IUPACN-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC[C@@H](c2cccs2)N(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H21N3O5S/c1-19(2)13(16-6-5-7-26-16)10-18-17(21)11-8-14(24-3)15(25-4)9-12(11)20(22)23/h5-9,13H,10H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyZQURYAYXCBGMLU-ZDUSSCGKSA-N
MW379.44 g/mol
LogP2.71
Rot. Bonds8

About N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide

N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 30834319) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID30834319
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC NameN-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC[C@@H](c2cccs2)N(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H21N3O5S/c1-19(2)13(16-6-5-7-26-16)10-18-17(21)11-8-14(24-3)15(25-4)9-12(11)20(22)23/h5-9,13H,10H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyZQURYAYXCBGMLU-ZDUSSCGKSA-N
XLogP2.71
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2R)-2-(dimethylamino)-2-phenylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 41453308
5-chloro-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methoxybenzamide
CID 2532293
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2,6-dimethoxybenzamide
CID 30834274
5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 55450611
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-2-nitrobenzamide
CID 18161703
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 4808886
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide
CID 90499855
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 78799511
N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide
CID 90534423
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-fluoro-4-methoxybenzamide
CID 18161816
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methoxy-4-propoxybenzamide
CID 4876343

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide (CID 30834319) is N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)NC[C@@H](c2cccs2)N(C)C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is ZQURYAYXCBGMLU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-19(2)13(16-6-5-7-26-16)10-18-17(21)11-8-14(24-3)15(25-4)9-12(11)20(22)23/h5-9,13H,10H2,1-4H3,(H,18,21)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 379.44 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 30834319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).