2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid

C13H7BrF2O3S — CID 102826968

IUPAC2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid
SMILESCc1sc(C(=O)c2cc(F)c(F)cc2C(=O)O)cc1Br
InChIInChI=1S/C13H7BrF2O3S/c1-5-8(14)4-11(20-5)12(17)6-2-9(15)10(16)3-7(6)13(18)19/h2-4H,1H3,(H,18,19)
InChIKeyGNWURRANACRDNZ-UHFFFAOYSA-N
MW361.16 g/mol
LogP4.03
Rot. Bonds3

About 2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid

2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid (PubChem CID 102826968) has the molecular formula C13H7BrF2O3S and a molecular weight of 361.16 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid
PubChem CID102826968
Molecular FormulaC13H7BrF2O3S
Molecular Weight361.16 g/mol
Exact Mass359.93
IUPAC Name2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid
SMILESCc1sc(C(=O)c2cc(F)c(F)cc2C(=O)O)cc1Br
InChIInChI=1S/C13H7BrF2O3S/c1-5-8(14)4-11(20-5)12(17)6-2-9(15)10(16)3-7(6)13(18)19/h2-4H,1H3,(H,18,19)
InChIKeyGNWURRANACRDNZ-UHFFFAOYSA-N
XLogP4.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-5-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methanone
CID 102826513
(4-bromo-5-methylthiophen-2-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 102826500
(4-bromo-5-methylthiophen-2-yl)-(4-methylthiophen-3-yl)methanone
CID 102826512
(5-bromo-4-methylthiophen-2-yl)-(2,4,5-trifluorophenyl)methanone
CID 103301505
(4-bromo-5-methylthiophen-2-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096238
(4-bromo-5-methylthiophen-2-yl)-(4-methylsulfanylphenyl)methanone
CID 102826619
(4-bromo-3-methylphenyl)-(4-bromo-5-methylthiophen-2-yl)methanone
CID 102826520
1-(4-bromo-5-methylthiophen-2-yl)-2-(2-fluorophenyl)ethanone
CID 102826498
(5-bromofuran-3-yl)-(4-bromo-5-methylthiophen-2-yl)methanone
CID 130770138
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4,5-difluorobenzoic acid
CID 62867660
(4-bromo-5-methylthiophen-2-yl)-(furan-3-yl)methanone
CID 102826466
(2,4-difluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methanone
CID 79732770

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid?
The IUPAC name of 2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid (CID 102826968) is 2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid?
The canonical SMILES for 2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid is Cc1sc(C(=O)c2cc(F)c(F)cc2C(=O)O)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid?
The InChIKey is GNWURRANACRDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2O3S/c1-5-8(14)4-11(20-5)12(17)6-2-9(15)10(16)3-7(6)13(18)19/h2-4H,1H3,(H,18,19).
What are the key properties of 2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid?
2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid has a molecular weight of 361.16 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophene-2-carbonyl)-4,5-difluorobenzoic acid is sourced from PubChem (CID 102826968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).