methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H23F3N2O5S2 — CID 26401168

IUPACmethyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1ccccc1C(F)(F)F)C2
InChIInChI=1S/C20H23F3N2O5S2/c1-29-10-8-24-32(27,28)19-17(18(26)30-2)14-7-9-25(12-16(14)31-19)11-13-5-3-4-6-15(13)20(21,22)23/h3-6,24H,7-12H2,1-2H3
InChIKeyFGEJNYPMQNDACM-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.04
Rot. Bonds8

About methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 26401168) has the molecular formula C20H23F3N2O5S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID26401168
Molecular FormulaC20H23F3N2O5S2
Molecular Weight492.54 g/mol
Exact Mass492.10
IUPAC Namemethyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1ccccc1C(F)(F)F)C2
InChIInChI=1S/C20H23F3N2O5S2/c1-29-10-8-24-32(27,28)19-17(18(26)30-2)14-7-9-25(12-16(14)31-19)11-13-5-3-4-6-15(13)20(21,22)23/h3-6,24H,7-12H2,1-2H3
InChIKeyFGEJNYPMQNDACM-UHFFFAOYSA-N
XLogP3.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 26401168) is methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1ccccc1C(F)(F)F)C2.
What is the InChIKey of methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is FGEJNYPMQNDACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O5S2/c1-29-10-8-24-32(27,28)19-17(18(26)30-2)14-7-9-25(12-16(14)31-19)11-13-5-3-4-6-15(13)20(21,22)23/h3-6,24H,7-12H2,1-2H3.
What are the key properties of methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26401168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).