(E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile

C25H21N3S3 — CID 163728059

About (E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile

(E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 163728059) has the molecular formula C25H21N3S3 and a molecular weight of 459.67 g/mol. Its IUPAC name is (E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
• PubChem CID: 163728059
• Molecular Formula: C25H21N3S3
• Molecular Weight: 459.67 g/mol
• Exact Mass: 459.09
• IUPAC Name: (E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
• SMILES: C=Cc1ncc(-c2ccc(-c3ccc(/C=C(\C#N)c4cccs4)s3)s2)cc1N(C)CC
• InChI: InChI=1S/C25H21N3S3/c1-4-20-21(28(3)5-2)14-18(16-27-20)23-10-11-25(31-23)24-9-8-19(30-24)13-17(15-26)22-7-6-12-29-22/h4,6-14,16H,1,5H2,2-3H3/b17-13+
• InChIKey: KXHKBCZTZVUZDV-GHRIWEEISA-N
• XLogP: 7.76
• TPSA: 39.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.67
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?

The IUPAC name of (E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile (CID 163728059) is (E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile.

What is the SMILES notation for (E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?

The canonical SMILES for (E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile is C=Cc1ncc(-c2ccc(-c3ccc(/C=C(\C#N)c4cccs4)s3)s2)cc1N(C)CC.

What is the InChIKey of (E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?

The InChIKey is KXHKBCZTZVUZDV-GHRIWEEISA-N. The full InChI is InChI=1S/C25H21N3S3/c1-4-20-21(28(3)5-2)14-18(16-27-20)23-10-11-25(31-23)24-9-8-19(30-24)13-17(15-26)22-7-6-12-29-22/h4,6-14,16H,1,5H2,2-3H3/b17-13+.

What are the key properties of (E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?

(E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 459.67 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 163728059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).