2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene

C21H13F2NS2 — CID 178054546

IUPAC2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
SMILESCCc1ccc(C#Cc2cc(F)c(-c3ccc(N=C=S)cc3)c(F)c2)s1
InChIInChI=1S/C21H13F2NS2/c1-2-17-9-10-18(26-17)8-3-14-11-19(22)21(20(23)12-14)15-4-6-16(7-5-15)24-13-25/h4-7,9-12H,2H2,1H3
InChIKeyGABKWQGNWQBGGP-UHFFFAOYSA-N
MW381.47 g/mol
LogP6.39
Rot. Bonds3

About 2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene

2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene (PubChem CID 178054546) has the molecular formula C21H13F2NS2 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
PubChem CID178054546
Molecular FormulaC21H13F2NS2
Molecular Weight381.47 g/mol
Exact Mass381.05
IUPAC Name2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
SMILESCCc1ccc(C#Cc2cc(F)c(-c3ccc(N=C=S)cc3)c(F)c2)s1
InChIInChI=1S/C21H13F2NS2/c1-2-17-9-10-18(26-17)8-3-14-11-19(22)21(20(23)12-14)15-4-6-16(7-5-15)24-13-25/h4-7,9-12H,2H2,1H3
InChIKeyGABKWQGNWQBGGP-UHFFFAOYSA-N
XLogP6.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 56.39
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-[2-[2,6-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054447
2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054562
2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene
CID 178054517
2-[3,5-difluoro-4-[2-(4-isothiocyanatophenyl)ethynyl]phenyl]-5-(2-methylbutyl)thiophene
CID 178054379
1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene
CID 20588873
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
2-(cyclopropylmethyl)-5-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054566
2-butyl-5-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]thiophene
CID 178054290
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
2-(cyclopentylmethyl)-5-[2-[2,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054319
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272964

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene?
The IUPAC name of 2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene (CID 178054546) is 2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene?
The canonical SMILES for 2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene is CCc1ccc(C#Cc2cc(F)c(-c3ccc(N=C=S)cc3)c(F)c2)s1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene?
The InChIKey is GABKWQGNWQBGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NS2/c1-2-17-9-10-18(26-17)8-3-14-11-19(22)21(20(23)12-14)15-4-6-16(7-5-15)24-13-25/h4-7,9-12H,2H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene?
2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene has a molecular weight of 381.47 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene is sourced from PubChem (CID 178054546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).