N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide

C16H19N3O4S — CID 32631383

IUPACN-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC[C@@H](c2ccsc2)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-18(2)14(12-6-7-24-10-12)9-17-16(20)11-4-5-15(23-3)13(8-11)19(21)22/h4-8,10,14H,9H2,1-3H3,(H,17,20)/t14-/m0/s1
InChIKeyVBVCPMAQRITIQB-AWEZNQCLSA-N
MW349.41 g/mol
LogP2.70
Rot. Bonds7

About N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide

N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide (PubChem CID 32631383) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide
PubChem CID32631383
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC[C@@H](c2ccsc2)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-18(2)14(12-6-7-24-10-12)9-17-16(20)11-4-5-15(23-3)13(8-11)19(21)22/h4-8,10,14H,9H2,1-3H3,(H,17,20)/t14-/m0/s1
InChIKeyVBVCPMAQRITIQB-AWEZNQCLSA-N
XLogP2.70
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.70
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

N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide
CID 30856514
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,5-dimethoxy-4-methylbenzamide
CID 46446841
1-N,4-N-bis[2-(dimethylamino)-2-thiophen-3-ylethyl]benzene-1,4-dicarboxamide
CID 46592184
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 51109535
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide
CID 42548875
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2,6-dimethoxybenzamide
CID 16931120
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 71942061
N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide
CID 66107117
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-methylbenzamide
CID 42549154
N-[2-(diethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55660126
N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide
CID 60794569

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide (CID 32631383) is N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NC[C@@H](c2ccsc2)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is VBVCPMAQRITIQB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-18(2)14(12-6-7-24-10-12)9-17-16(20)11-4-5-15(23-3)13(8-11)19(21)22/h4-8,10,14H,9H2,1-3H3,(H,17,20)/t14-/m0/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide?
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 349.41 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 32631383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).