2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene

C25H19F2NS2 — CID 178054319

IUPAC2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
SMILESFc1cc(-c2ccc(N=C=S)cc2)c(F)cc1C#Cc1ccc(CC2CCCC2)s1
InChIInChI=1S/C25H19F2NS2/c26-24-15-23(18-5-8-20(9-6-18)28-16-29)25(27)14-19(24)7-10-21-11-12-22(30-21)13-17-3-1-2-4-17/h5-6,8-9,11-12,14-15,17H,1-4,13H2
InChIKeyYXTMRTXCGIJFTA-UHFFFAOYSA-N
MW435.56 g/mol
LogP7.56
Rot. Bonds4

About 2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene

2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene (PubChem CID 178054319) has the molecular formula C25H19F2NS2 and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
PubChem CID178054319
Molecular FormulaC25H19F2NS2
Molecular Weight435.56 g/mol
Exact Mass435.09
IUPAC Name2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
SMILESFc1cc(-c2ccc(N=C=S)cc2)c(F)cc1C#Cc1ccc(CC2CCCC2)s1
InChIInChI=1S/C25H19F2NS2/c26-24-15-23(18-5-8-20(9-6-18)28-16-29)25(27)14-19(24)7-10-21-11-12-22(30-21)13-17-3-1-2-4-17/h5-6,8-9,11-12,14-15,17H,1-4,13H2
InChIKeyYXTMRTXCGIJFTA-UHFFFAOYSA-N
XLogP7.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 57.56
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-cyclopent-3-en-1-yl-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054376
2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054566
2-[2-[2,6-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054447
2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054476
2-cyclopropyl-5-[2-(2,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054336
2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054546
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-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272964
1-[4-(4-butylcyclohexyl)phenyl]-2,5-difluoro-4-isothiocyanatobenzene
CID 165392335
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene?
The IUPAC name of 2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene (CID 178054319) is 2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene.
What is the SMILES notation for 2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene?
The canonical SMILES for 2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene is Fc1cc(-c2ccc(N=C=S)cc2)c(F)cc1C#Cc1ccc(CC2CCCC2)s1.
What is the InChIKey of 2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene?
The InChIKey is YXTMRTXCGIJFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NS2/c26-24-15-23(18-5-8-20(9-6-18)28-16-29)25(27)14-19(24)7-10-21-11-12-22(30-21)13-17-3-1-2-4-17/h5-6,8-9,11-12,14-15,17H,1-4,13H2.
What are the key properties of 2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene?
2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene has a molecular weight of 435.56 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene is sourced from PubChem (CID 178054319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).