methyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C22H24N4O5S2 — CID 25291918

IUPACmethyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCc2ccc(C)cc2)sc2c1CCN(C(=O)c1ccnn1C)C2
InChIInChI=1S/C22H24N4O5S2/c1-14-4-6-15(7-5-14)12-24-33(29,30)22-19(21(28)31-3)16-9-11-26(13-18(16)32-22)20(27)17-8-10-23-25(17)2/h4-8,10,24H,9,11-13H2,1-3H3
InChIKeySDPJJQJAOSHRAH-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.25
Rot. Bonds6

About methyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 25291918) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID25291918
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC Namemethyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCc2ccc(C)cc2)sc2c1CCN(C(=O)c1ccnn1C)C2
InChIInChI=1S/C22H24N4O5S2/c1-14-4-6-15(7-5-14)12-24-33(29,30)22-19(21(28)31-3)16-9-11-26(13-18(16)32-22)20(27)17-8-10-23-25(17)2/h4-8,10,24H,9,11-13H2,1-3H3
InChIKeySDPJJQJAOSHRAH-UHFFFAOYSA-N
XLogP2.25
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 25291918) is methyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NCc2ccc(C)cc2)sc2c1CCN(C(=O)c1ccnn1C)C2.
What is the InChIKey of methyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is SDPJJQJAOSHRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-14-4-6-15(7-5-14)12-24-33(29,30)22-19(21(28)31-3)16-9-11-26(13-18(16)32-22)20(27)17-8-10-23-25(17)2/h4-8,10,24H,9,11-13H2,1-3H3.
What are the key properties of methyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 25291918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).