methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate

C14H12F2O2S — CID 107514017

IUPACmethyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1ccc(C)c(F)c1F
InChIInChI=1S/C14H12F2O2S/c1-7-4-5-9(12(16)11(7)15)10-8(2)6-19-13(10)14(17)18-3/h4-6H,1-3H3
InChIKeyHHWLXGYVFDNRNK-UHFFFAOYSA-N
MW282.31 g/mol
LogP4.10
Rot. Bonds2

About methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate

methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate (PubChem CID 107514017) has the molecular formula C14H12F2O2S and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate
PubChem CID107514017
Molecular FormulaC14H12F2O2S
Molecular Weight282.31 g/mol
Exact Mass282.05
IUPAC Namemethyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1ccc(C)c(F)c1F
InChIInChI=1S/C14H12F2O2S/c1-7-4-5-9(12(16)11(7)15)10-8(2)6-19-13(10)14(17)18-3/h4-6H,1-3H3
InChIKeyHHWLXGYVFDNRNK-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methyl-3-(4-methylphenyl)thiophene-2-carboxylate
CID 103172898
methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate
CID 103172901
methyl 3-(furan-3-yl)-4-methylthiophene-2-carboxylate
CID 103172987
methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate
CID 103172914
methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
CID 56694840
methyl 3-(3-chlorophenyl)-4-methylthiophene-2-carboxylate
CID 103172925
methyl 3-[(2-fluoro-3-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915416
methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate
CID 106522809
methyl 4-methyl-3-(2-propan-2-ylpyrazol-3-yl)thiophene-2-carboxylate
CID 114197753
methyl 3-(6-chloro-5-methylpyrimidin-4-yl)-4-methylthiophene-2-carboxylate
CID 103173159
methyl 3-(6-chloro-2,5-dimethylpyrimidin-4-yl)-4-methylthiophene-2-carboxylate
CID 103173186
methyl 3-(3-cyclopropyloxyphenyl)-4-methylthiophene-2-carboxylate
CID 103173087

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate (CID 107514017) is methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1-c1ccc(C)c(F)c1F.
What is the InChIKey of methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate?
The InChIKey is HHWLXGYVFDNRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O2S/c1-7-4-5-9(12(16)11(7)15)10-8(2)6-19-13(10)14(17)18-3/h4-6H,1-3H3.
What are the key properties of methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate?
methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 107514017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).