N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline

C15H18N2O3S — CID 43433076

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NC(C)c2cc(C)sc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3S/c1-9-7-13(11(3)21-9)10(2)16-14-6-5-12(20-4)8-15(14)17(18)19/h5-8,10,16H,1-4H3
InChIKeyVOTBBCXUSCCOOH-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.45
Rot. Bonds5

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline (PubChem CID 43433076) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
PubChem CID43433076
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NC(C)c2cc(C)sc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3S/c1-9-7-13(11(3)21-9)10(2)16-14-6-5-12(20-4)8-15(14)17(18)19/h5-8,10,16H,1-4H3
InChIKeyVOTBBCXUSCCOOH-UHFFFAOYSA-N
XLogP4.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 86931208
4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 115681229
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline
CID 103946648
4-methoxy-2-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 62867174
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
CID 43432184
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 43218070
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline
CID 62531621
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline
CID 63541187
1-[4-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 133287848
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline
CID 43733090

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline (CID 43433076) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline is COc1ccc(NC(C)c2cc(C)sc2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline?
The InChIKey is VOTBBCXUSCCOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-9-7-13(11(3)21-9)10(2)16-14-6-5-12(20-4)8-15(14)17(18)19/h5-8,10,16H,1-4H3.
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline has a molecular weight of 306.39 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline is sourced from PubChem (CID 43433076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).