N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide

C16H19N3O4S — CID 30856514

IUPACN-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC[C@H](c1ccsc1)N(C)C
InChIInChI=1S/C16H19N3O4S/c1-18(2)14(11-6-7-24-10-11)9-17-16(20)13-8-12(19(21)22)4-5-15(13)23-3/h4-8,10,14H,9H2,1-3H3,(H,17,20)/t14-/m1/s1
InChIKeyUCADMLAJLVXGPI-CQSZACIVSA-N
MW349.41 g/mol
LogP2.70
Rot. Bonds7

About N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide

N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide (PubChem CID 30856514) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide
PubChem CID30856514
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC[C@H](c1ccsc1)N(C)C
InChIInChI=1S/C16H19N3O4S/c1-18(2)14(11-6-7-24-10-11)9-17-16(20)13-8-12(19(21)22)4-5-15(13)23-3/h4-8,10,14H,9H2,1-3H3,(H,17,20)/t14-/m1/s1
InChIKeyUCADMLAJLVXGPI-CQSZACIVSA-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-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-nitrobenzamide
CID 32631383
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methoxy-5-nitrobenzamide
CID 51219587
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methoxy-5-nitrobenzamide
CID 25480247
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-(dimethylamino)-2-thiophen-3-ylethyl]-3,5-dimethoxy-4-methylbenzamide
CID 46446841
2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 106107789
N-(2-hydroxypentyl)-2-methoxy-5-nitrobenzamide
CID 115700529
N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-5-nitropyridine-3-carboxamide
CID 51941884
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2,5-dimethylbenzamide
CID 42549056
2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide
CID 106434940
1-N,4-N-bis[2-(dimethylamino)-2-thiophen-3-ylethyl]benzene-1,4-dicarboxamide
CID 46592184

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide (CID 30856514) is N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide is COc1ccc([N+](=O)[O-])cc1C(=O)NC[C@H](c1ccsc1)N(C)C.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide?
The InChIKey is UCADMLAJLVXGPI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-18(2)14(11-6-7-24-10-11)9-17-16(20)13-8-12(19(21)22)4-5-15(13)23-3/h4-8,10,14H,9H2,1-3H3,(H,17,20)/t14-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide?
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-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-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 30856514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).