methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate

C15H17NO4S2 — CID 20944590

IUPACmethyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C15H17NO4S2/c1-20-15(17)13-14(11-7-3-4-8-12(11)21-13)22(18,19)16-9-5-2-6-10-16/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyGAUQPPFLYFQWDN-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.86
Rot. Bonds3

About methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate

methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 20944590) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
PubChem CID20944590
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Namemethyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C15H17NO4S2/c1-20-15(17)13-14(11-7-3-4-8-12(11)21-13)22(18,19)16-9-5-2-6-10-16/h3-4,7-8H,2,5-6,9-10H2,1H3
InChIKeyGAUQPPFLYFQWDN-UHFFFAOYSA-N
XLogP2.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119963499
methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate
CID 119984570
methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate
CID 18591639
(3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122104006
methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119989521
methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate
CID 20944639
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 119974414
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119974413
methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 16832037
methyl 3-[(2-methylpiperidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 120726741
3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid
CID 107215011
methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120824681

Frequently Asked Questions

What is the IUPAC name of methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate (CID 20944590) is methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCCC1.
What is the InChIKey of methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
The InChIKey is GAUQPPFLYFQWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-20-15(17)13-14(11-7-3-4-8-12(11)21-13)22(18,19)16-9-5-2-6-10-16/h3-4,7-8H,2,5-6,9-10H2,1H3.
What are the key properties of methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate?
methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 20944590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).