2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide

C21H20N2O4S — CID 112828270

IUPAC2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCc1ccc(C(NC(=O)COc2cccc(C)c2[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C21H20N2O4S/c1-14-8-10-16(11-9-14)20(18-7-4-12-28-18)22-19(24)13-27-17-6-3-5-15(2)21(17)23(25)26/h3-12,20H,13H2,1-2H3,(H,22,24)
InChIKeyRWFSHZLJNJOXPX-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.56
Rot. Bonds7

About 2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide

2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 112828270) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID112828270
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
SMILESCc1ccc(C(NC(=O)COc2cccc(C)c2[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C21H20N2O4S/c1-14-8-10-16(11-9-14)20(18-7-4-12-28-18)22-19(24)13-27-17-6-3-5-15(2)21(17)23(25)26/h3-12,20H,13H2,1-2H3,(H,22,24)
InChIKeyRWFSHZLJNJOXPX-UHFFFAOYSA-N
XLogP4.56
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.56
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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Related Compounds

2-(3-methylphenoxy)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 8854678
4-methyl-2-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethoxy]benzamide
CID 24585387
N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(2-methylphenoxy)acetamide
CID 7669993
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566593
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methylphenoxy)acetamide
CID 17492974
2-(2-ethoxyphenoxy)-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8853848
2-(2-ethoxyphenoxy)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8853842
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 8808919
2-(3,5-dimethylphenoxy)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41442393
2-(4-cyano-2-ethoxyphenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 55391592
2-(2-fluorophenoxy)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9011592
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 46824366

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide (CID 112828270) is 2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide is Cc1ccc(C(NC(=O)COc2cccc(C)c2[N+](=O)[O-])c2cccs2)cc1.
What is the InChIKey of 2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is RWFSHZLJNJOXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14-8-10-16(11-9-14)20(18-7-4-12-28-18)22-19(24)13-27-17-6-3-5-15(2)21(17)23(25)26/h3-12,20H,13H2,1-2H3,(H,22,24).
What are the key properties of 2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide?
2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 112828270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).