2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene

C21H15F2NS3 — CID 178054426

IUPAC2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
SMILESFc1cc(-c2ccc(-c3ccc(CC4=CCCC4)s3)s2)cc(F)c1N=C=S
InChIInChI=1S/C21H15F2NS3/c22-16-10-14(11-17(23)21(16)24-12-25)18-7-8-20(27-18)19-6-5-15(26-19)9-13-3-1-2-4-13/h3,5-8,10-11H,1-2,4,9H2
InChIKeyCXMDDLKKSXVWGV-UHFFFAOYSA-N
MW415.56 g/mol
LogP7.81
Rot. Bonds5

About 2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene

2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene (PubChem CID 178054426) has the molecular formula C21H15F2NS3 and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
PubChem CID178054426
Molecular FormulaC21H15F2NS3
Molecular Weight415.56 g/mol
Exact Mass415.03
IUPAC Name2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
SMILESFc1cc(-c2ccc(-c3ccc(CC4=CCCC4)s3)s2)cc(F)c1N=C=S
InChIInChI=1S/C21H15F2NS3/c22-16-10-14(11-17(23)21(16)24-12-25)18-7-8-20(27-18)19-6-5-15(26-19)9-13-3-1-2-4-13/h3,5-8,10-11H,1-2,4,9H2
InChIKeyCXMDDLKKSXVWGV-UHFFFAOYSA-N
XLogP7.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(cyclopenten-1-yl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054533
2-(cyclobutylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene
CID 178054476
2-(3,5-difluoro-4-isothiocyanatophenyl)-5-[5-(2-methylbutyl)thiophen-2-yl]thiophene
CID 178054570
5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 169279756
2-(cyclopenten-1-yl)-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054453
2-(cyclopenten-1-yl)-5-[2-(2,6-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054294
2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054566
2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene
CID 178054517
5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 18521125
2-(cyclopenten-1-yl)-5-[2-(4-isothiocyanato-3-methylphenyl)ethynyl]thiophene
CID 178054302
2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene
CID 178054379
2-cyclobutyl-5-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]thiophene
CID 178054373

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene?
The IUPAC name of 2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene (CID 178054426) is 2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene?
The canonical SMILES for 2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene is Fc1cc(-c2ccc(-c3ccc(CC4=CCCC4)s3)s2)cc(F)c1N=C=S.
What is the InChIKey of 2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene?
The InChIKey is CXMDDLKKSXVWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NS3/c22-16-10-14(11-17(23)21(16)24-12-25)18-7-8-20(27-18)19-6-5-15(26-19)9-13-3-1-2-4-13/h3,5-8,10-11H,1-2,4,9H2.
What are the key properties of 2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene?
2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene has a molecular weight of 415.56 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopenten-1-ylmethyl)-5-[5-(3,5-difluoro-4-isothiocyanatophenyl)thiophen-2-yl]thiophene is sourced from PubChem (CID 178054426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).