5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene

C18H13BrF2S2 — CID 162450809

IUPAC5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene
SMILESCCCCc1cc(F)c(C#Cc2cc3sc(Br)cc3s2)c(F)c1
InChIInChI=1S/C18H13BrF2S2/c1-2-3-4-11-7-14(20)13(15(21)8-11)6-5-12-9-16-17(22-12)10-18(19)23-16/h7-10H,2-4H2,1H3
InChIKeyYFSPVYITRQPNDI-UHFFFAOYSA-N
MW411.34 g/mol
LogP6.75
Rot. Bonds3

About 5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene

5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene (PubChem CID 162450809) has the molecular formula C18H13BrF2S2 and a molecular weight of 411.34 g/mol. Its IUPAC name is 5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene
PubChem CID162450809
Molecular FormulaC18H13BrF2S2
Molecular Weight411.34 g/mol
Exact Mass409.96
IUPAC Name5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene
SMILESCCCCc1cc(F)c(C#Cc2cc3sc(Br)cc3s2)c(F)c1
InChIInChI=1S/C18H13BrF2S2/c1-2-3-4-11-7-14(20)13(15(21)8-11)6-5-12-9-16-17(22-12)10-18(19)23-16/h7-10H,2-4H2,1H3
InChIKeyYFSPVYITRQPNDI-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736
5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683143
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
2-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757169
2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 67683140
1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene
CID 102430609
5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 170900221
5-bromo-2-propylthieno[3,2-b]thiophene
CID 150448843
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene?
The IUPAC name of 5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene (CID 162450809) is 5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene.
What is the SMILES notation for 5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene?
The canonical SMILES for 5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene is CCCCc1cc(F)c(C#Cc2cc3sc(Br)cc3s2)c(F)c1.
What is the InChIKey of 5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene?
The InChIKey is YFSPVYITRQPNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2S2/c1-2-3-4-11-7-14(20)13(15(21)8-11)6-5-12-9-16-17(22-12)10-18(19)23-16/h7-10H,2-4H2,1H3.
What are the key properties of 5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene?
5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene has a molecular weight of 411.34 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(4-butyl-2,6-difluorophenyl)ethynyl]thieno[3,2-b]thiophene is sourced from PubChem (CID 162450809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).