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

C12H16N2O4S2 — CID 114694295

IUPACmethyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C12H16N2O4S2/c1-18-12(15)11-10(4-7-19-11)20(16,17)14-8-9-2-5-13-6-3-9/h2,4,7,13-14H,3,5-6,8H2,1H3
InChIKeyOEFYOOBAFZIVAH-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.73
Rot. Bonds5

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

methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate (PubChem CID 114694295) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate
PubChem CID114694295
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Namemethyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C12H16N2O4S2/c1-18-12(15)11-10(4-7-19-11)20(16,17)14-8-9-2-5-13-6-3-9/h2,4,7,13-14H,3,5-6,8H2,1H3
InChIKeyOEFYOOBAFZIVAH-UHFFFAOYSA-N
XLogP0.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.73
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-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721632
methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721448
methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 120721719
methyl 5-methyl-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)furan-2-carboxylate
CID 120721777
methyl 3-(2-aminoethylsulfamoyl)thiophene-2-carboxylate
CID 43603472
methyl 3-[(3,4-dichlorophenyl)methylsulfamoyl]thiophene-2-carboxylate
CID 5017680
methyl 2-methoxy-4-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721499
methyl 3-(3-aminopropylsulfamoyl)thiophene-2-carboxylate
CID 43605768
2-hydroxy-3-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]propanoic acid
CID 66166894
methyl 3-[(2,5-dimethylfuran-3-yl)methylsulfamoyl]thiophene-2-carboxylate
CID 56765592
methyl 3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carboxylate
CID 18148668
methyl 3-[(4-fluoro-3-methylphenyl)methylsulfamoyl]thiophene-2-carboxylate
CID 18148608

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate (CID 114694295) is methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCC1=CCNCC1.
What is the InChIKey of methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate?
The InChIKey is OEFYOOBAFZIVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-18-12(15)11-10(4-7-19-11)20(16,17)14-8-9-2-5-13-6-3-9/h2,4,7,13-14H,3,5-6,8H2,1H3.
What are the key properties of methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate?
methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 0.73, 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)thiophene-2-carboxylate is sourced from PubChem (CID 114694295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).