4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline

C34H31N5S — CID 145308313

About 4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline

4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline (PubChem CID 145308313) has the molecular formula C34H31N5S and a molecular weight of 541.72 g/mol. Its IUPAC name is 4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline.

Molecular Properties

• Compound Name: 4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline
• PubChem CID: 145308313
• Molecular Formula: C34H31N5S
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.23
• IUPAC Name: 4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline
• SMILES: C=C/C(=C\C(=C/C)c1ccc(N)c(C(=C)c2nc3c(-c4ccsc4)cncc3[nH]2)c1)NC(=C)Cc1ccccc1
• InChI: InChI=1S/C34H31N5S/c1-5-25(17-28(6-2)37-22(3)16-24-10-8-7-9-11-24)26-12-13-31(35)29(18-26)23(4)34-38-32-20-36-19-30(33(32)39-34)27-14-15-40-21-27/h5-15,17-21,37H,2-4,16,35H2,1H3,(H,38,39)/b25-5+,28-17+
• InChIKey: JBIDARAQYIHWBL-ILVSVMGTSA-N
• XLogP: 8.15
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline?

The IUPAC name of 4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline (CID 145308313) is 4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline.

What is the SMILES notation for 4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline?

The canonical SMILES for 4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline is C=C/C(=C\C(=C/C)c1ccc(N)c(C(=C)c2nc3c(-c4ccsc4)cncc3[nH]2)c1)NC(=C)Cc1ccccc1.

What is the InChIKey of 4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline?

The InChIKey is JBIDARAQYIHWBL-ILVSVMGTSA-N. The full InChI is InChI=1S/C34H31N5S/c1-5-25(17-28(6-2)37-22(3)16-24-10-8-7-9-11-24)26-12-13-31(35)29(18-26)23(4)34-38-32-20-36-19-30(33(32)39-34)27-14-15-40-21-27/h5-15,17-21,37H,2-4,16,35H2,1H3,(H,38,39)/b25-5+,28-17+.

What are the key properties of 4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline?

4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline has a molecular weight of 541.72 g/mol, XLogP of 8.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline is sourced from PubChem (CID 145308313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).