2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene

C₁₉H₁₅NS₂ — CID 178054302

About 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene

2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene (PubChem CID 178054302) has the molecular formula C₁₉H₁₅NS₂ and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene.

Molecular Properties

• Compound Name: 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene
• PubChem CID: 178054302
• Molecular Formula: C₁₉H₁₅NS₂
• Molecular Weight: 321.47 g/mol
• Exact Mass: 321.06
• IUPAC Name: 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene
• SMILES: Cc1cc(C#Cc2ccc(C3=CCCC3)s2)ccc1N=C=S
• InChI: InChI=1S/C19H15NS2/c1-14-12-15(7-10-18(14)20-13-21)6-8-17-9-11-19(22-17)16-4-2-3-5-16/h4,7,9-12H,2-3,5H2,1H3
• InChIKey: HIJROBJCLLEZQG-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 12.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	321.47
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene?

The IUPAC name of 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene (CID 178054302) is 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene.

What is the SMILES notation for 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene?

The canonical SMILES for 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene is Cc1cc(C#Cc2ccc(C3=CCCC3)s2)ccc1N=C=S.

What is the InChIKey of 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene?

The InChIKey is HIJROBJCLLEZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NS2/c1-14-12-15(7-10-18(14)20-13-21)6-8-17-9-11-19(22-17)16-4-2-3-5-16/h4,7,9-12H,2-3,5H2,1H3.

What are the key properties of 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene?

2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene has a molecular weight of 321.47 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene is sourced from PubChem (CID 178054302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 178054302 — identifiers, structure, computed properties (public domain)

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