5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide

C17H20N2O5S — CID 51212673

IUPAC5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2sccc2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H20N2O5S/c1-5-24-15-8-12(13(19(21)22)9-14(15)23-4)17(20)18(3)10-16-11(2)6-7-25-16/h6-9H,5,10H2,1-4H3
InChIKeyWXXJKZYPTWVKLY-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.64
Rot. Bonds7

About 5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide

5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide (PubChem CID 51212673) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide
PubChem CID51212673
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2sccc2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H20N2O5S/c1-5-24-15-8-12(13(19(21)22)9-14(15)23-4)17(20)18(3)10-16-11(2)6-7-25-16/h6-9H,5,10H2,1-4H3
InChIKeyWXXJKZYPTWVKLY-UHFFFAOYSA-N
XLogP3.64
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
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

4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 9020526
2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 119172192
N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35538420
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35536063
5-ethoxy-4-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-2-nitro-N-phenylbenzamide
CID 34053297
N-cyclopentyl-5-ethoxy-4-methoxy-N-methyl-2-nitrobenzamide
CID 51268497
N-cyclopentyl-5-ethoxy-N-ethyl-4-methoxy-2-nitrobenzamide
CID 134060927
5-methoxy-4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 24563219
N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide
CID 24563230
N-cyclohexyl-5-ethoxy-N-ethyl-4-methoxy-2-nitrobenzamide
CID 24632569
N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 60652597
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide (CID 51212673) is 5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide is CCOc1cc(C(=O)N(C)Cc2sccc2C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide?
The InChIKey is WXXJKZYPTWVKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-5-24-15-8-12(13(19(21)22)9-14(15)23-4)17(20)18(3)10-16-11(2)6-7-25-16/h6-9H,5,10H2,1-4H3.
What are the key properties of 5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide?
5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide has a molecular weight of 364.42 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 51212673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).