5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine

C29H28N6S — CID 145032854

About 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine

5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine (PubChem CID 145032854) has the molecular formula C29H28N6S and a molecular weight of 492.65 g/mol. Its IUPAC name is 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine
• PubChem CID: 145032854
• Molecular Formula: C29H28N6S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.21
• IUPAC Name: 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine
• SMILES: C=C(CCC)Nc1cncc(C(=C)/C=c2/c(-c3nc4c(-c5cccs5)cccc4[nH]3)n[nH]/c2=C/C)c1
• InChI: InChI=1S/C29H28N6S/c1-5-9-19(4)31-21-15-20(16-30-17-21)18(3)14-23-24(6-2)34-35-28(23)29-32-25-11-7-10-22(27(25)33-29)26-12-8-13-36-26/h6-8,10-17,31,34H,3-5,9H2,1-2H3,(H,32,33)/b23-14+,24-6+
• InChIKey: MMDJVEZQNBCNRV-MFEOHASMSA-N
• XLogP: 6.10
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The IUPAC name of 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine (CID 145032854) is 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine.

What is the SMILES notation for 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The canonical SMILES for 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine is C=C(CCC)Nc1cncc(C(=C)/C=c2/c(-c3nc4c(-c5cccs5)cccc4[nH]3)n[nH]/c2=C/C)c1.

What is the InChIKey of 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine?

The InChIKey is MMDJVEZQNBCNRV-MFEOHASMSA-N. The full InChI is InChI=1S/C29H28N6S/c1-5-9-19(4)31-21-15-20(16-30-17-21)18(3)14-23-24(6-2)34-35-28(23)29-32-25-11-7-10-22(27(25)33-29)26-12-8-13-36-26/h6-8,10-17,31,34H,3-5,9H2,1-2H3,(H,32,33)/b23-14+,24-6+.

What are the key properties of 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine?

5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine has a molecular weight of 492.65 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E)-3-[(5E)-5-ethylidene-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-pent-1-en-2-ylpyridin-3-amine is sourced from PubChem (CID 145032854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).