2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide

C30H32N6S2 — CID 145253447

About 2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide

2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide (PubChem CID 145253447) has the molecular formula C30H32N6S2 and a molecular weight of 540.76 g/mol. Its IUPAC name is 2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide
• PubChem CID: 145253447
• Molecular Formula: C30H32N6S2
• Molecular Weight: 540.76 g/mol
• Exact Mass: 540.21
• IUPAC Name: 2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide
• SMILES: C=C/C=C(/c1ccc(C)s1)c1nc(-c2n[nH]c3ccc(C(/C=C(\C=C)NC(=S)C(C)C)=C/C)nc23)[nH]c1C
• InChI: InChI=1S/C30H32N6S2/c1-8-11-22(25-15-12-18(6)38-25)26-19(7)31-29(34-26)28-27-24(35-36-28)14-13-23(33-27)20(9-2)16-21(10-3)32-30(37)17(4)5/h8-17H,1,3H2,2,4-7H3,(H,31,34)(H,32,37)(H,35,36)/b20-9+,21-16+,22-11-
• InChIKey: SXOIHJSJHHYFAY-MVYWKJBJSA-N
• XLogP: 7.69
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.76
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide?

The IUPAC name of 2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide (CID 145253447) is 2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide.

What is the SMILES notation for 2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide?

The canonical SMILES for 2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide is C=C/C=C(/c1ccc(C)s1)c1nc(-c2n[nH]c3ccc(C(/C=C(\C=C)NC(=S)C(C)C)=C/C)nc23)[nH]c1C.

What is the InChIKey of 2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide?

The InChIKey is SXOIHJSJHHYFAY-MVYWKJBJSA-N. The full InChI is InChI=1S/C30H32N6S2/c1-8-11-22(25-15-12-18(6)38-25)26-19(7)31-29(34-26)28-27-24(35-36-28)14-13-23(33-27)20(9-2)16-21(10-3)32-30(37)17(4)5/h8-17H,1,3H2,2,4-7H3,(H,31,34)(H,32,37)(H,35,36)/b20-9+,21-16+,22-11-.

What are the key properties of 2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide?

2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide has a molecular weight of 540.76 g/mol, XLogP of 7.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(3E,5E)-5-[3-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-yl]propanethioamide is sourced from PubChem (CID 145253447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).