5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene

C13H6BrClF2S2 — CID 107477680

IUPAC5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene
SMILESFc1cc(Cl)c(C(Br)c2cc3sccc3s2)cc1F
InChIInChI=1S/C13H6BrClF2S2/c14-13(6-3-8(16)9(17)4-7(6)15)12-5-11-10(19-12)1-2-18-11/h1-5,13H
InChIKeyBIBTWMBAOTUBJK-UHFFFAOYSA-N
MW379.68 g/mol
LogP6.38
Rot. Bonds2

About 5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene

5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene (PubChem CID 107477680) has the molecular formula C13H6BrClF2S2 and a molecular weight of 379.68 g/mol. Its IUPAC name is 5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene
PubChem CID107477680
Molecular FormulaC13H6BrClF2S2
Molecular Weight379.68 g/mol
Exact Mass377.88
IUPAC Name5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene
SMILESFc1cc(Cl)c(C(Br)c2cc3sccc3s2)cc1F
InChIInChI=1S/C13H6BrClF2S2/c14-13(6-3-8(16)9(17)4-7(6)15)12-5-11-10(19-12)1-2-18-11/h1-5,13H
InChIKeyBIBTWMBAOTUBJK-UHFFFAOYSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.68
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[bromo-(2,5-dichlorothiophen-3-yl)methyl]thieno[3,2-b]thiophene
CID 80744838
5-[bromo-(2-chloro-4-methoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80745326
(2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanol
CID 81044859
5-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 103396524
2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene
CID 107477597
5-[bromo(naphthalen-1-yl)methyl]thieno[3,2-b]thiophene
CID 80739039
1-(4-bromo-5-chloro-2-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine
CID 105398856
2-(4-chloro-3-fluorophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol
CID 107894377
5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene
CID 80745931
1-[bromo-(2-chlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477492
(4-bromo-3-chloro-2-fluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanamine
CID 106764406
(2,5-difluorophenyl)-thieno[3,2-b]thiophen-5-ylmethanamine
CID 80733937

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene?
The IUPAC name of 5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene (CID 107477680) is 5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene.
What is the SMILES notation for 5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene?
The canonical SMILES for 5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene is Fc1cc(Cl)c(C(Br)c2cc3sccc3s2)cc1F.
What is the InChIKey of 5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene?
The InChIKey is BIBTWMBAOTUBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClF2S2/c14-13(6-3-8(16)9(17)4-7(6)15)12-5-11-10(19-12)1-2-18-11/h1-5,13H.
What are the key properties of 5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene?
5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene has a molecular weight of 379.68 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene is sourced from PubChem (CID 107477680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).