4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide

C21H20N2O4S — CID 24613770

IUPAC4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(c2ccc(C)cc2)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O4S/c1-3-27-18-11-10-16(13-17(18)23(25)26)21(24)22-20(19-5-4-12-28-19)15-8-6-14(2)7-9-15/h4-13,20H,3H2,1-2H3,(H,22,24)
InChIKeyGSEFMZRNBWTNCF-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.88
Rot. Bonds7

About 4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide

4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide (PubChem CID 24613770) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
PubChem CID24613770
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(c2ccc(C)cc2)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N2O4S/c1-3-27-18-11-10-16(13-17(18)23(25)26)21(24)22-20(19-5-4-12-28-19)15-8-6-14(2)7-9-15/h4-13,20H,3H2,1-2H3,(H,22,24)
InChIKeyGSEFMZRNBWTNCF-UHFFFAOYSA-N
XLogP4.88
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 ≤ 54.88
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

4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
CID 84999684
N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide
CID 24625895
4-ethoxy-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-nitrobenzamide
CID 9264106
4-amino-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 41263224
4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide
CID 9026086
3,5-dimethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]benzamide
CID 17488923
[(2R)-2-[(4-ethoxy-3-nitrobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8938097
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392488
2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 112828270
ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878599
2-(4-cyano-2-ethoxyphenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 55391592

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide (CID 24613770) is 4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide is CCOc1ccc(C(=O)NC(c2ccc(C)cc2)c2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide?
The InChIKey is GSEFMZRNBWTNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-3-27-18-11-10-16(13-17(18)23(25)26)21(24)22-20(19-5-4-12-28-19)15-8-6-14(2)7-9-15/h4-13,20H,3H2,1-2H3,(H,22,24).
What are the key properties of 4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide?
4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide has a molecular weight of 396.47 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide is sourced from PubChem (CID 24613770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).