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

C16H13FN2O4S2 — CID 16956762

IUPACmethyl 4-fluoro-3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C16H13FN2O4S2/c1-23-16(20)14-15(13-11(17)6-4-7-12(13)24-14)25(21,22)19-9-10-5-2-3-8-18-10/h2-8,19H,9H2,1H3
InChIKeyHPWIAADDYNNLJE-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.70
Rot. Bonds5

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

methyl 4-fluoro-3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate (PubChem CID 16956762) has the molecular formula C16H13FN2O4S2 and a molecular weight of 380.42 g/mol. Its IUPAC name is methyl 4-fluoro-3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
PubChem CID16956762
Molecular FormulaC16H13FN2O4S2
Molecular Weight380.42 g/mol
Exact Mass380.03
IUPAC Namemethyl 4-fluoro-3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C16H13FN2O4S2/c1-23-16(20)14-15(13-11(17)6-4-7-12(13)24-14)25(21,22)19-9-10-5-2-3-8-18-10/h2-8,19H,9H2,1H3
InChIKeyHPWIAADDYNNLJE-UHFFFAOYSA-N
XLogP2.70
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.70
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-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-fluoro-3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate (CID 16956762) is methyl 4-fluoro-3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)NCc1ccccn1.
What is the InChIKey of methyl 4-fluoro-3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The InChIKey is HPWIAADDYNNLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S2/c1-23-16(20)14-15(13-11(17)6-4-7-12(13)24-14)25(21,22)19-9-10-5-2-3-8-18-10/h2-8,19H,9H2,1H3.
What are the key properties of methyl 4-fluoro-3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
methyl 4-fluoro-3-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 2.70, 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-(pyridin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16956762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).