N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide

C20H20N2O4S — CID 55452574

IUPACN-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide
SMILESCCc1oc2ccccc2c1CN(C)C(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O4S/c1-4-18-16(14-7-5-6-8-19(14)26-18)12-21(2)20(23)15-11-13(27-3)9-10-17(15)22(24)25/h5-11H,4,12H2,1-3H3
InChIKeyJIHWSNBLCFZQSQ-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.90
Rot. Bonds6

About N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide

N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 55452574) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide
PubChem CID55452574
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC NameN-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide
SMILESCCc1oc2ccccc2c1CN(C)C(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O4S/c1-4-18-16(14-7-5-6-8-19(14)26-18)12-21(2)20(23)15-11-13(27-3)9-10-17(15)22(24)25/h5-11H,4,12H2,1-3H3
InChIKeyJIHWSNBLCFZQSQ-UHFFFAOYSA-N
XLogP4.90
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.90
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-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-7-nitro-1H-indole-2-carboxamide
CID 55910139
N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 86911962
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119694657
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530
3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
CID 8563878
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 55759840
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-3-phenylpropanamide
CID 55428710
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methyl-3-propylthiourea
CID 8563844
(2S)-2-amino-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N,4-dimethylpentanamide
CID 119694692
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide (CID 55452574) is N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide is CCc1oc2ccccc2c1CN(C)C(=O)c1cc(SC)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is JIHWSNBLCFZQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-4-18-16(14-7-5-6-8-19(14)26-18)12-21(2)20(23)15-11-13(27-3)9-10-17(15)22(24)25/h5-11H,4,12H2,1-3H3.
What are the key properties of N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide?
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 384.46 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 55452574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).