dimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate

C16H16FNO6S2 — CID 4558647

IUPACdimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)Nc2cc(F)ccc2C)c(C(=O)OC)c1C
InChIInChI=1S/C16H16FNO6S2/c1-8-5-6-10(17)7-11(8)18-26(21,22)16-12(14(19)23-3)9(2)13(25-16)15(20)24-4/h5-7,18H,1-4H3
InChIKeyFJNHIWBWQQUSEU-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.88
Rot. Bonds5

About dimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4558647) has the molecular formula C16H16FNO6S2 and a molecular weight of 401.44 g/mol. Its IUPAC name is dimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4558647
Molecular FormulaC16H16FNO6S2
Molecular Weight401.44 g/mol
Exact Mass401.04
IUPAC Namedimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)Nc2cc(F)ccc2C)c(C(=O)OC)c1C
InChIInChI=1S/C16H16FNO6S2/c1-8-5-6-10(17)7-11(8)18-26(21,22)16-12(14(19)23-3)9(2)13(25-16)15(20)24-4/h5-7,18H,1-4H3
InChIKeyFJNHIWBWQQUSEU-UHFFFAOYSA-N
XLogP2.88
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate (CID 4558647) is dimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(S(=O)(=O)Nc2cc(F)ccc2C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FJNHIWBWQQUSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO6S2/c1-8-5-6-10(17)7-11(8)18-26(21,22)16-12(14(19)23-3)9(2)13(25-16)15(20)24-4/h5-7,18H,1-4H3.
What are the key properties of dimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-fluoro-2-methylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4558647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).