4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline

C24H18N2O2S3 — CID 101063360

IUPAC4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc(Sc3ccc(/C=C/c4ccc([N+](=O)[O-])cc4)s3)s2)cc1
InChIInChI=1S/C24H18N2O2S3/c25-19-7-1-17(2-8-19)5-11-21-13-15-23(29-21)31-24-16-14-22(30-24)12-6-18-3-9-20(10-4-18)26(27)28/h1-16H,25H2/b11-5+,12-6+
InChIKeyXURXAFNESPECNT-YDWXAUTNSA-N
MW462.62 g/mol
LogP7.79
Rot. Bonds7

About 4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline

4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline (PubChem CID 101063360) has the molecular formula C24H18N2O2S3 and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
PubChem CID101063360
Molecular FormulaC24H18N2O2S3
Molecular Weight462.62 g/mol
Exact Mass462.05
IUPAC Name4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc(Sc3ccc(/C=C/c4ccc([N+](=O)[O-])cc4)s3)s2)cc1
InChIInChI=1S/C24H18N2O2S3/c25-19-7-1-17(2-8-19)5-11-21-13-15-23(29-21)31-24-16-14-22(30-24)12-6-18-3-9-20(10-4-18)26(27)28/h1-16H,25H2/b11-5+,12-6+
InChIKeyXURXAFNESPECNT-YDWXAUTNSA-N
XLogP7.79
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
CID 10696425
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
2-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylethyl 2-methylprop-2-enoate
CID 102120019
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
methanamine;4-nitroaniline
CID 22708932
sodium;hydride;4-nitroaniline
CID 174897540
[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide
CID 11801475
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
azane;formic acid;4-nitroaniline
CID 175013455
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
4-[(4-nitrophenyl)iminomethyl]aniline
CID 15515058

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline?
The IUPAC name of 4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline (CID 101063360) is 4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline is Nc1ccc(/C=C/c2ccc(Sc3ccc(/C=C/c4ccc([N+](=O)[O-])cc4)s3)s2)cc1.
What is the InChIKey of 4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline?
The InChIKey is XURXAFNESPECNT-YDWXAUTNSA-N. The full InChI is InChI=1S/C24H18N2O2S3/c25-19-7-1-17(2-8-19)5-11-21-13-15-23(29-21)31-24-16-14-22(30-24)12-6-18-3-9-20(10-4-18)26(27)28/h1-16H,25H2/b11-5+,12-6+.
What are the key properties of 4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline?
4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline has a molecular weight of 462.62 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline is sourced from PubChem (CID 101063360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).