2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene

C40H31BrF6N4S2 — CID 158406360

IUPAC2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene
SMILESC#Cc1ccc(-c2ccc(F)c(F)c2)cc1F.CCCCc1nnc(Br)s1.CCCCc1nnc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)s1
InChIInChI=1S/C20H15F3N2S.C14H7F3.C6H9BrN2S/c1-2-3-4-19-24-25-20(26-19)10-8-13-5-6-14(11-17(13)22)15-7-9-16(21)18(23)12-15;1-2-9-3-4-10(7-13(9)16)11-5-6-12(15)14(17)8-11;1-2-3-4-5-8-9-6(7)10-5/h5-7,9,11-12H,2-4H2,1H3;1,3-8H;2-4H2,1H3
InChIKeyGYTAZDXOPOXBEC-UHFFFAOYSA-N
MW825.74 g/mol
LogP11.76
Rot. Bonds8

About 2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene

2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene (PubChem CID 158406360) has the molecular formula C40H31BrF6N4S2 and a molecular weight of 825.74 g/mol. Its IUPAC name is 2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene.

Molecular Properties

Compound Name2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene
PubChem CID158406360
Molecular FormulaC40H31BrF6N4S2
Molecular Weight825.74 g/mol
Exact Mass824.11
IUPAC Name2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene
SMILESC#Cc1ccc(-c2ccc(F)c(F)c2)cc1F.CCCCc1nnc(Br)s1.CCCCc1nnc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)s1
InChIInChI=1S/C20H15F3N2S.C14H7F3.C6H9BrN2S/c1-2-3-4-19-24-25-20(26-19)10-8-13-5-6-14(11-17(13)22)15-7-9-16(21)18(23)12-15;1-2-9-3-4-10(7-13(9)16)11-5-6-12(15)14(17)8-11;1-2-3-4-5-8-9-6(7)10-5/h5-7,9,11-12H,2-4H2,1H3;1,3-8H;2-4H2,1H3
InChIKeyGYTAZDXOPOXBEC-UHFFFAOYSA-N
XLogP11.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.74
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene?
The IUPAC name of 2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene (CID 158406360) is 2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene.
What is the SMILES notation for 2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene?
The canonical SMILES for 2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene is C#Cc1ccc(-c2ccc(F)c(F)c2)cc1F.CCCCc1nnc(Br)s1.CCCCc1nnc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2F)s1.
What is the InChIKey of 2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene?
The InChIKey is GYTAZDXOPOXBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2S.C14H7F3.C6H9BrN2S/c1-2-3-4-19-24-25-20(26-19)10-8-13-5-6-14(11-17(13)22)15-7-9-16(21)18(23)12-15;1-2-9-3-4-10(7-13(9)16)11-5-6-12(15)14(17)8-11;1-2-3-4-5-8-9-6(7)10-5/h5-7,9,11-12H,2-4H2,1H3;1,3-8H;2-4H2,1H3.
What are the key properties of 2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene?
2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene has a molecular weight of 825.74 g/mol, XLogP of 11.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-butyl-1,3,4-thiadiazole;2-butyl-5-[2-[4-(3,4-difluorophenyl)-2-fluorophenyl]ethynyl]-1,3,4-thiadiazole;4-(3,4-difluorophenyl)-1-ethynyl-2-fluorobenzene is sourced from PubChem (CID 158406360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).