methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate

C16H18N2O4S2 — CID 120721719

IUPACmethyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C16H18N2O4S2/c1-22-16(19)14-15(12-4-2-3-5-13(12)23-14)24(20,21)18-10-11-6-8-17-9-7-11/h2-6,17-18H,7-10H2,1H3
InChIKeyHSNPJGKNQWRMCL-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.89
Rot. Bonds5

About methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate

methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate (PubChem CID 120721719) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
PubChem CID120721719
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Namemethyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C16H18N2O4S2/c1-22-16(19)14-15(12-4-2-3-5-13(12)23-14)24(20,21)18-10-11-6-8-17-9-7-11/h2-6,17-18H,7-10H2,1H3
InChIKeyHSNPJGKNQWRMCL-UHFFFAOYSA-N
XLogP1.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 119974414
methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate
CID 114694295
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119974413
methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 20944628
methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120824681
methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119963499
methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721448
5-chloro-2-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1-benzothiophene-3-sulfonamide
CID 120721657
methyl 3-[(2-methylpiperidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 120726741
methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 16832037
methyl 3-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721632
methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 20944583

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate (CID 120721719) is methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1S(=O)(=O)NCC1=CCNCC1.
What is the InChIKey of methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The InChIKey is HSNPJGKNQWRMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-22-16(19)14-15(12-4-2-3-5-13(12)23-14)24(20,21)18-10-11-6-8-17-9-7-11/h2-6,17-18H,7-10H2,1H3.
What are the key properties of methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 120721719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).