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

C16H18N2O4S — CID 9020526

IUPAC4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)N(C)Cc2sccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4S/c1-4-22-14-6-5-12(9-13(14)18(20)21)16(19)17(3)10-15-11(2)7-8-23-15/h5-9H,4,10H2,1-3H3
InChIKeyUIFMQZSGKROVKV-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.64
Rot. Bonds6

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

4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide (PubChem CID 9020526) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
PubChem CID9020526
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)N(C)Cc2sccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4S/c1-4-22-14-6-5-12(9-13(14)18(20)21)16(19)17(3)10-15-11(2)7-8-23-15/h5-9H,4,10H2,1-3H3
InChIKeyUIFMQZSGKROVKV-UHFFFAOYSA-N
XLogP3.64
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
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-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 18115430
5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 51212673
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 60651360
2-amino-6-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 81396491
4-bromo-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 60651279
4-ethoxy-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9392082
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-5-carboxamide
CID 63717490
1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 9338295
N,N-dimethyl-3-nitro-4-propoxybenzamide
CID 58723944
N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 18117063
3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid
CID 119191364
N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide
CID 30099872

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide (CID 9020526) is 4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide is CCOc1ccc(C(=O)N(C)Cc2sccc2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is UIFMQZSGKROVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-4-22-14-6-5-12(9-13(14)18(20)21)16(19)17(3)10-15-11(2)7-8-23-15/h5-9H,4,10H2,1-3H3.
What are the key properties of 4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide?
4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 334.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 9020526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).