5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine

C32H37N5S — CID 145035153

About 5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine

5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine (PubChem CID 145035153) has the molecular formula C32H37N5S and a molecular weight of 523.75 g/mol. Its IUPAC name is 5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine
• PubChem CID: 145035153
• Molecular Formula: C32H37N5S
• Molecular Weight: 523.75 g/mol
• Exact Mass: 523.28
• IUPAC Name: 5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine
• SMILES: C=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c(=C/C)/c1=C\C(=C)c1cncc(N(C)C)c1)/c1ccc(C(=C)C)s1
• InChI: InChI=1S/C32H37N5S/c1-11-13-27(31-15-14-30(38-31)20(3)4)22(6)23(7)34-24(8)32-28(29(12-2)35-36-32)16-21(5)25-17-26(37(9)10)19-33-18-25/h11-19,34-35H,1,3,5,8H2,2,4,6-7,9-10H3/b23-22+,27-13+,28-16+,29-12+
• InChIKey: AAVIQAKDHZKZFU-YSLKVKTASA-N
• XLogP: 6.38
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.75
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine?

The IUPAC name of 5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine (CID 145035153) is 5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine.

What is the SMILES notation for 5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine?

The canonical SMILES for 5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine is C=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c(=C/C)/c1=C\C(=C)c1cncc(N(C)C)c1)/c1ccc(C(=C)C)s1.

What is the InChIKey of 5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine?

The InChIKey is AAVIQAKDHZKZFU-YSLKVKTASA-N. The full InChI is InChI=1S/C32H37N5S/c1-11-13-27(31-15-14-30(38-31)20(3)4)22(6)23(7)34-24(8)32-28(29(12-2)35-36-32)16-21(5)25-17-26(37(9)10)19-33-18-25/h11-19,34-35H,1,3,5,8H2,2,4,6-7,9-10H3/b23-22+,27-13+,28-16+,29-12+.

What are the key properties of 5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine?

5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine has a molecular weight of 523.75 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 145035153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).