2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene

C18H12FNS2 — CID 178054453

IUPAC2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
SMILESFc1cc(C#Cc2ccc(C3=CCCC3)s2)ccc1N=C=S
InChIInChI=1S/C18H12FNS2/c19-16-11-13(6-9-17(16)20-12-21)5-7-15-8-10-18(22-15)14-3-1-2-4-14/h3,6,8-11H,1-2,4H2
InChIKeyOCFPSQITRWKHRT-UHFFFAOYSA-N
MW325.43 g/mol
LogP5.59
Rot. Bonds2

About 2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene

2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene (PubChem CID 178054453) has the molecular formula C18H12FNS2 and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene.

Molecular Properties

Compound Name2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
PubChem CID178054453
Molecular FormulaC18H12FNS2
Molecular Weight325.43 g/mol
Exact Mass325.04
IUPAC Name2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
SMILESFc1cc(C#Cc2ccc(C3=CCCC3)s2)ccc1N=C=S
InChIInChI=1S/C18H12FNS2/c19-16-11-13(6-9-17(16)20-12-21)5-7-15-8-10-18(22-15)14-3-1-2-4-14/h3,6,8-11H,1-2,4H2
InChIKeyOCFPSQITRWKHRT-UHFFFAOYSA-N
XLogP5.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.43
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The IUPAC name of 2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene (CID 178054453) is 2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene.
What is the SMILES notation for 2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The canonical SMILES for 2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene is Fc1cc(C#Cc2ccc(C3=CCCC3)s2)ccc1N=C=S.
What is the InChIKey of 2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The InChIKey is OCFPSQITRWKHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNS2/c19-16-11-13(6-9-17(16)20-12-21)5-7-15-8-10-18(22-15)14-3-1-2-4-14/h3,6,8-11H,1-2,4H2.
What are the key properties of 2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene has a molecular weight of 325.43 g/mol, XLogP of 5.59, 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-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene is sourced from PubChem (CID 178054453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).