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

C26H22N2O2S3 — CID 10696425

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

N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline (PubChem CID 10696425) has the molecular formula C26H22N2O2S3 and a molecular weight of 490.68 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
• PubChem CID: 10696425
• Molecular Formula: C26H22N2O2S3
• Molecular Weight: 490.68 g/mol
• Exact Mass: 490.08
• IUPAC Name: N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
• SMILES: CN(C)c1ccc(/C=C/c2ccc(Sc3ccc(/C=C/c4ccc([N+](=O)[O-])cc4)s3)s2)cc1
• InChI: InChI=1S/C26H22N2O2S3/c1-27(2)21-9-3-19(4-10-21)7-13-23-15-17-25(31-23)33-26-18-16-24(32-26)14-8-20-5-11-22(12-6-20)28(29)30/h3-18H,1-2H3/b13-7+,14-8+
• InChIKey: XIWYJDVSEILBSD-FNCQTZNRSA-N
• XLogP: 8.28
• TPSA: 46.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.68
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline?

The IUPAC name of N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline (CID 10696425) is N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline.

What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline?

The canonical SMILES for N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline is CN(C)c1ccc(/C=C/c2ccc(Sc3ccc(/C=C/c4ccc([N+](=O)[O-])cc4)s3)s2)cc1.

What is the InChIKey of N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline?

The InChIKey is XIWYJDVSEILBSD-FNCQTZNRSA-N. The full InChI is InChI=1S/C26H22N2O2S3/c1-27(2)21-9-3-19(4-10-21)7-13-23-15-17-25(31-23)33-26-18-16-24(32-26)14-8-20-5-11-22(12-6-20)28(29)30/h3-18H,1-2H3/b13-7+,14-8+.

What are the key properties of N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline?

N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline has a molecular weight of 490.68 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline is sourced from PubChem (CID 10696425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).