methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate

C16H16FNO3S — CID 167133053

IUPACmethyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(Nc2ccc(C)cc2F)sc(C(C)=O)c1C
InChIInChI=1S/C16H16FNO3S/c1-8-5-6-12(11(17)7-8)18-15-13(16(20)21-4)9(2)14(22-15)10(3)19/h5-7,18H,1-4H3
InChIKeyXFJYTGCKBWYQRE-UHFFFAOYSA-N
MW321.37 g/mol
LogP4.24
Rot. Bonds4

About methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate

methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate (PubChem CID 167133053) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate
PubChem CID167133053
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Namemethyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(Nc2ccc(C)cc2F)sc(C(C)=O)c1C
InChIInChI=1S/C16H16FNO3S/c1-8-5-6-12(11(17)7-8)18-15-13(16(20)21-4)9(2)14(22-15)10(3)19/h5-7,18H,1-4H3
InChIKeyXFJYTGCKBWYQRE-UHFFFAOYSA-N
XLogP4.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate (CID 167133053) is methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate is COC(=O)c1c(Nc2ccc(C)cc2F)sc(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate?
The InChIKey is XFJYTGCKBWYQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c1-8-5-6-12(11(17)7-8)18-15-13(16(20)21-4)9(2)14(22-15)10(3)19/h5-7,18H,1-4H3.
What are the key properties of methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate?
methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(2-fluoro-4-methylanilino)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 167133053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).