2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide

C18H20N2O4S — CID 1319211

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C18H20N2O4S/c1-12-6-13(2)8-14(7-12)10-25-11-18(21)19-16-9-15(20(22)23)4-5-17(16)24-3/h4-9H,10-11H2,1-3H3,(H,19,21)
InChIKeyMDUIXFYYKZGNEG-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.09
Rot. Bonds7

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide

2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide (PubChem CID 1319211) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
PubChem CID1319211
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C18H20N2O4S/c1-12-6-13(2)8-14(7-12)10-25-11-18(21)19-16-9-15(20(22)23)4-5-17(16)24-3/h4-9H,10-11H2,1-3H3,(H,19,21)
InChIKeyMDUIXFYYKZGNEG-UHFFFAOYSA-N
XLogP4.09
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide (CID 1319211) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1cc(C)cc(C)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide?
The InChIKey is MDUIXFYYKZGNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-12-6-13(2)8-14(7-12)10-25-11-18(21)19-16-9-15(20(22)23)4-5-17(16)24-3/h4-9H,10-11H2,1-3H3,(H,19,21).
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide?
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide has a molecular weight of 360.44 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 1319211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).