2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine

C28H25N7OS2 — CID 141099672

About 2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine

2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine (PubChem CID 141099672) has the molecular formula C28H25N7OS2 and a molecular weight of 539.69 g/mol. Its IUPAC name is 2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine
• PubChem CID: 141099672
• Molecular Formula: C28H25N7OS2
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine
• SMILES: C1=CC(SN2C(c3ccc[nH]3)=C(c3cccs3)N(c3ccco3)C2(c2ncccn2)c2ccn[nH]2)CCC1
• InChI: InChI=1S/C28H25N7OS2/c1-2-8-20(9-3-1)38-35-25(21-10-4-14-29-21)26(22-11-6-19-37-22)34(24-12-5-18-36-24)28(35,23-13-17-32-33-23)27-30-15-7-16-31-27/h2,4-8,10-20,29H,1,3,9H2,(H,32,33)
• InChIKey: PXUVTZNDUYEQTN-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 89.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine?

The IUPAC name of 2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine (CID 141099672) is 2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine.

What is the SMILES notation for 2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine?

The canonical SMILES for 2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine is C1=CC(SN2C(c3ccc[nH]3)=C(c3cccs3)N(c3ccco3)C2(c2ncccn2)c2ccn[nH]2)CCC1.

What is the InChIKey of 2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine?

The InChIKey is PXUVTZNDUYEQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7OS2/c1-2-8-20(9-3-1)38-35-25(21-10-4-14-29-21)26(22-11-6-19-37-22)34(24-12-5-18-36-24)28(35,23-13-17-32-33-23)27-30-15-7-16-31-27/h2,4-8,10-20,29H,1,3,9H2,(H,32,33).

What are the key properties of 2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine?

2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine has a molecular weight of 539.69 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-cyclohex-2-en-1-ylsulfanyl-3-(furan-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylimidazol-2-yl]pyrimidine is sourced from PubChem (CID 141099672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).