3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene

C20H13NO2S3 — CID 71360551

IUPAC3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene
SMILESO=[N+]([O-])c1ccc(C=Cc2cc(-c3cccs3)sc2-c2cccs2)cc1
InChIInChI=1S/C20H13NO2S3/c22-21(23)16-9-6-14(7-10-16)5-8-15-13-19(17-3-1-11-24-17)26-20(15)18-4-2-12-25-18/h1-13H
InChIKeyXQLHTAXEQZLEFT-UHFFFAOYSA-N
MW395.53 g/mol
LogP7.28
Rot. Bonds5

About 3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene

3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene (PubChem CID 71360551) has the molecular formula C20H13NO2S3 and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene
PubChem CID71360551
Molecular FormulaC20H13NO2S3
Molecular Weight395.53 g/mol
Exact Mass395.01
IUPAC Name3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene
SMILESO=[N+]([O-])c1ccc(C=Cc2cc(-c3cccs3)sc2-c2cccs2)cc1
InChIInChI=1S/C20H13NO2S3/c22-21(23)16-9-6-14(7-10-16)5-8-15-13-19(17-3-1-11-24-17)26-20(15)18-4-2-12-25-18/h1-13H
InChIKeyXQLHTAXEQZLEFT-UHFFFAOYSA-N
XLogP7.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 57.28
H-Bond Donors ≤ 50
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-(4-nitrophenyl)thiophene
CID 609512
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
(Z)-3-(4-nitrophenyl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]prop-2-enamide
CID 16867702
4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 101114775
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3877300
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900
2,4-dichloro-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6024519
2-(2-methyl-5-nitrophenyl)thiophene
CID 57000344
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene?
The IUPAC name of 3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene (CID 71360551) is 3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene.
What is the SMILES notation for 3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene?
The canonical SMILES for 3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene is O=[N+]([O-])c1ccc(C=Cc2cc(-c3cccs3)sc2-c2cccs2)cc1.
What is the InChIKey of 3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene?
The InChIKey is XQLHTAXEQZLEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO2S3/c22-21(23)16-9-6-14(7-10-16)5-8-15-13-19(17-3-1-11-24-17)26-20(15)18-4-2-12-25-18/h1-13H.
What are the key properties of 3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene?
3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene has a molecular weight of 395.53 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)ethenyl]-2,5-dithiophen-2-ylthiophene is sourced from PubChem (CID 71360551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).