methyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate

C20H20FN3O4S2 — CID 155233716

IUPACmethyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cc(F)cnc3N3CCCCC3)cc2s1
InChIInChI=1S/C20H20FN3O4S2/c1-28-20(25)18-9-13-5-6-15(11-17(13)29-18)30(26,27)23-16-10-14(21)12-22-19(16)24-7-3-2-4-8-24/h5-6,9-12,23H,2-4,7-8H2,1H3
InChIKeyIAVJEUHTQLBVLM-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.01
Rot. Bonds5

About methyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate

methyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate (PubChem CID 155233716) has the molecular formula C20H20FN3O4S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate
PubChem CID155233716
Molecular FormulaC20H20FN3O4S2
Molecular Weight449.53 g/mol
Exact Mass449.09
IUPAC Namemethyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(S(=O)(=O)Nc3cc(F)cnc3N3CCCCC3)cc2s1
InChIInChI=1S/C20H20FN3O4S2/c1-28-20(25)18-9-13-5-6-15(11-17(13)29-18)30(26,27)23-16-10-14(21)12-22-19(16)24-7-3-2-4-8-24/h5-6,9-12,23H,2-4,7-8H2,1H3
InChIKeyIAVJEUHTQLBVLM-UHFFFAOYSA-N
XLogP4.01
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate (CID 155233716) is methyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2ccc(S(=O)(=O)Nc3cc(F)cnc3N3CCCCC3)cc2s1.
What is the InChIKey of methyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The InChIKey is IAVJEUHTQLBVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S2/c1-28-20(25)18-9-13-5-6-15(11-17(13)29-18)30(26,27)23-16-10-14(21)12-22-19(16)24-7-3-2-4-8-24/h5-6,9-12,23H,2-4,7-8H2,1H3.
What are the key properties of methyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
methyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-fluoro-2-piperidin-1-yl-3-pyridinyl)sulfamoyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155233716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).