methyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate

C15H12FNO4S3 — CID 16956765

IUPACmethyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)NCc1cccs1
InChIInChI=1S/C15H12FNO4S3/c1-21-15(18)13-14(12-10(16)5-2-6-11(12)23-13)24(19,20)17-8-9-4-3-7-22-9/h2-7,17H,8H2,1H3
InChIKeyQNBXJLLWPDBEOK-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.37
Rot. Bonds5

About methyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate

methyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate (PubChem CID 16956765) has the molecular formula C15H12FNO4S3 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
PubChem CID16956765
Molecular FormulaC15H12FNO4S3
Molecular Weight385.46 g/mol
Exact Mass384.99
IUPAC Namemethyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)NCc1cccs1
InChIInChI=1S/C15H12FNO4S3/c1-21-15(18)13-14(12-10(16)5-2-6-11(12)23-13)24(19,20)17-8-9-4-3-7-22-9/h2-7,17H,8H2,1H3
InChIKeyQNBXJLLWPDBEOK-UHFFFAOYSA-N
XLogP3.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate (CID 16956765) is methyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)NCc1cccs1.
What is the InChIKey of methyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The InChIKey is QNBXJLLWPDBEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4S3/c1-21-15(18)13-14(12-10(16)5-2-6-11(12)23-13)24(19,20)17-8-9-4-3-7-22-9/h2-7,17H,8H2,1H3.
What are the key properties of methyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
methyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-(thiophen-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16956765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).