2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene

C18H11F2NS2 — CID 178054294

IUPAC2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
SMILESFc1cc(N=C=S)cc(F)c1C#Cc1ccc(C2=CCCC2)s1
InChIInChI=1S/C18H11F2NS2/c19-16-9-13(21-11-22)10-17(20)15(16)7-5-14-6-8-18(23-14)12-3-1-2-4-12/h3,6,8-10H,1-2,4H2
InChIKeyIWSUOXNLAWNCBQ-UHFFFAOYSA-N
MW343.42 g/mol
LogP5.73
Rot. Bonds2

About 2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene

2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene (PubChem CID 178054294) has the molecular formula C18H11F2NS2 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene.

Molecular Properties

Compound Name2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
PubChem CID178054294
Molecular FormulaC18H11F2NS2
Molecular Weight343.42 g/mol
Exact Mass343.03
IUPAC Name2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
SMILESFc1cc(N=C=S)cc(F)c1C#Cc1ccc(C2=CCCC2)s1
InChIInChI=1S/C18H11F2NS2/c19-16-9-13(21-11-22)10-17(20)15(16)7-5-14-6-8-18(23-14)12-3-1-2-4-12/h3,6,8-10H,1-2,4H2
InChIKeyIWSUOXNLAWNCBQ-UHFFFAOYSA-N
XLogP5.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.42
LogP ≤ 55.73
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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Related Compounds

2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054453
2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene
CID 178054302
2-(cyclopenten-1-yl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054533
2-[2-[2,6-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054447
2-[2-(cyclohexen-1-yl)ethynyl]-1,3-difluoro-5-isothiocyanatobenzene;ruthenium(1+)
CID 163272970
2-(2-cyclohexylethynyl)-1,3-difluoro-5-isothiocyanatobenzene
CID 163272941
2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054426
2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054562
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene
CID 178054379
1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene
CID 170060159
2-bromo-1,3-difluoro-5-isothiocyanatobenzene
CID 26599116

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The IUPAC name of 2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene (CID 178054294) is 2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene.
What is the SMILES notation for 2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The canonical SMILES for 2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene is Fc1cc(N=C=S)cc(F)c1C#Cc1ccc(C2=CCCC2)s1.
What is the InChIKey of 2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
The InChIKey is IWSUOXNLAWNCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2NS2/c19-16-9-13(21-11-22)10-17(20)15(16)7-5-14-6-8-18(23-14)12-3-1-2-4-12/h3,6,8-10H,1-2,4H2.
What are the key properties of 2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene?
2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene has a molecular weight of 343.42 g/mol, XLogP of 5.73, 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-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene is sourced from PubChem (CID 178054294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).