methyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C22H24F2N2O5S2 — CID 25290104

IUPACmethyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC2CCCCC2)sc2c1CCN(C(=O)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C22H24F2N2O5S2/c1-31-21(28)19-17-7-8-26(20(27)13-9-14(23)11-15(24)10-13)12-18(17)32-22(19)33(29,30)25-16-5-3-2-4-6-16/h9-11,16,25H,2-8,12H2,1H3
InChIKeyQPAZAFLQVLKSMQ-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.62
Rot. Bonds5

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

methyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 25290104) has the molecular formula C22H24F2N2O5S2 and a molecular weight of 498.57 g/mol. Its IUPAC name is methyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID25290104
Molecular FormulaC22H24F2N2O5S2
Molecular Weight498.57 g/mol
Exact Mass498.11
IUPAC Namemethyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC2CCCCC2)sc2c1CCN(C(=O)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C22H24F2N2O5S2/c1-31-21(28)19-17-7-8-26(20(27)13-9-14(23)11-15(24)10-13)12-18(17)32-22(19)33(29,30)25-16-5-3-2-4-6-16/h9-11,16,25H,2-8,12H2,1H3
InChIKeyQPAZAFLQVLKSMQ-UHFFFAOYSA-N
XLogP3.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 25290104) is methyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NC2CCCCC2)sc2c1CCN(C(=O)c1cc(F)cc(F)c1)C2.
What is the InChIKey of methyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is QPAZAFLQVLKSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O5S2/c1-31-21(28)19-17-7-8-26(20(27)13-9-14(23)11-15(24)10-13)12-18(17)32-22(19)33(29,30)25-16-5-3-2-4-6-16/h9-11,16,25H,2-8,12H2,1H3.
What are the key properties of methyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 498.57 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexylsulfamoyl)-6-(3,5-difluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 25290104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).