4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline

C14H16N2O4S — CID 83005504

IUPAC4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline
SMILESCOc1cc(NCCc2ccsc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H16N2O4S/c1-19-13-7-11(12(16(17)18)8-14(13)20-2)15-5-3-10-4-6-21-9-10/h4,6-9,15H,3,5H2,1-2H3
InChIKeyIWKULLWTDYPWTQ-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.33
Rot. Bonds7

About 4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline

4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline (PubChem CID 83005504) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline
PubChem CID83005504
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline
SMILESCOc1cc(NCCc2ccsc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H16N2O4S/c1-19-13-7-11(12(16(17)18)8-14(13)20-2)15-5-3-10-4-6-21-9-10/h4,6-9,15H,3,5H2,1-2H3
InChIKeyIWKULLWTDYPWTQ-UHFFFAOYSA-N
XLogP3.33
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline (CID 83005504) is 4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline is COc1cc(NCCc2ccsc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline?
The InChIKey is IWKULLWTDYPWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-19-13-7-11(12(16(17)18)8-14(13)20-2)15-5-3-10-4-6-21-9-10/h4,6-9,15H,3,5H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline?
4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline has a molecular weight of 308.36 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline is sourced from PubChem (CID 83005504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).