3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole

C22H15N9OS3 — CID 141181900

About 3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole

3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole (PubChem CID 141181900) has the molecular formula C22H15N9OS3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole.

Molecular Properties

• Compound Name: 3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole
• PubChem CID: 141181900
• Molecular Formula: C22H15N9OS3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.06
• IUPAC Name: 3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole
• SMILES: c1c[nH]c(C2=C(c3ncc[nH]3)S(c3csnn3)(c3cnsn3)C(c3ccco3)=C2c2ccn[nH]2)c1
• InChI: InChI=1S/C22H15N9OS3/c1-3-13(23-6-1)18-19(14-5-7-26-28-14)20(15-4-2-10-32-15)35(16-11-27-34-30-16,17-12-33-31-29-17)21(18)22-24-8-9-25-22/h1-12,23H,(H,24,25)(H,26,28)
• InChIKey: RSIGZTXKXXMPNW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 137.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole?

The IUPAC name of 3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole (CID 141181900) is 3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole.

What is the SMILES notation for 3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole?

The canonical SMILES for 3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole is c1c[nH]c(C2=C(c3ncc[nH]3)S(c3csnn3)(c3cnsn3)C(c3ccco3)=C2c2ccn[nH]2)c1.

What is the InChIKey of 3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole?

The InChIKey is RSIGZTXKXXMPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N9OS3/c1-3-13(23-6-1)18-19(14-5-7-26-28-14)20(15-4-2-10-32-15)35(16-11-27-34-30-16,17-12-33-31-29-17)21(18)22-24-8-9-25-22/h1-12,23H,(H,24,25)(H,26,28).

What are the key properties of 3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole?

3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole has a molecular weight of 517.63 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(furan-2-yl)-5-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-(1H-pyrrol-2-yl)-1-(thiadiazol-4-yl)thiophen-1-yl]-1,2,5-thiadiazole is sourced from PubChem (CID 141181900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).