2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene

C24H15F2NS2 — CID 178054376

IUPAC2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
SMILESFc1cc(-c2ccc(N=C=S)cc2)c(F)cc1C#Cc1ccc(C2CC=CC2)s1
InChIInChI=1S/C24H15F2NS2/c25-22-14-21(16-5-8-19(9-6-16)27-15-28)23(26)13-18(22)7-10-20-11-12-24(29-20)17-3-1-2-4-17/h1-2,5-6,8-9,11-14,17H,3-4H2
InChIKeyPPQCVNBAKNJLDS-UHFFFAOYSA-N
MW419.52 g/mol
LogP7.26
Rot. Bonds3

About 2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene

2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene (PubChem CID 178054376) has the molecular formula C24H15F2NS2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene.

Molecular Properties

Compound Name2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
PubChem CID178054376
Molecular FormulaC24H15F2NS2
Molecular Weight419.52 g/mol
Exact Mass419.06
IUPAC Name2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
SMILESFc1cc(-c2ccc(N=C=S)cc2)c(F)cc1C#Cc1ccc(C2CC=CC2)s1
InChIInChI=1S/C24H15F2NS2/c25-22-14-21(16-5-8-19(9-6-16)27-15-28)23(26)13-18(22)7-10-20-11-12-24(29-20)17-3-1-2-4-17/h1-2,5-6,8-9,11-14,17H,3-4H2
InChIKeyPPQCVNBAKNJLDS-UHFFFAOYSA-N
XLogP7.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054319
2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054336
2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054562
2-fluoro-4-iodo-1-(4-isothiocyanatophenyl)benzene
CID 154936484
2-cyclopentyl-5-[5-(4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054372
2-[2-[2,6-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054447
2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054546
2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene
CID 178054373
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054294
1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene
CID 20588873
11,31,45,55-tetrafluoroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene
CID 140924255

Frequently Asked Questions

What is the IUPAC name of 2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene?
The IUPAC name of 2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene (CID 178054376) is 2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene.
What is the SMILES notation for 2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene?
The canonical SMILES for 2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene is Fc1cc(-c2ccc(N=C=S)cc2)c(F)cc1C#Cc1ccc(C2CC=CC2)s1.
What is the InChIKey of 2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene?
The InChIKey is PPQCVNBAKNJLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F2NS2/c25-22-14-21(16-5-8-19(9-6-16)27-15-28)23(26)13-18(22)7-10-20-11-12-24(29-20)17-3-1-2-4-17/h1-2,5-6,8-9,11-14,17H,3-4H2.
What are the key properties of 2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene?
2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene has a molecular weight of 419.52 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene is sourced from PubChem (CID 178054376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).