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

C21H21FN4O5S2 — CID 26354550

IUPACmethyl 2-[(3-fluorophenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCc2cccc(F)c2)sc2c1CCN(C(=O)c1ccnn1C)C2
InChIInChI=1S/C21H21FN4O5S2/c1-25-16(6-8-23-25)19(27)26-9-7-15-17(12-26)32-21(18(15)20(28)31-2)33(29,30)24-11-13-4-3-5-14(22)10-13/h3-6,8,10,24H,7,9,11-12H2,1-2H3
InChIKeyJAJNZBHJBHVPHY-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.08
Rot. Bonds6

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

methyl 2-[(3-fluorophenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 26354550) has the molecular formula C21H21FN4O5S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl 2-[(3-fluorophenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-fluorophenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID26354550
Molecular FormulaC21H21FN4O5S2
Molecular Weight492.55 g/mol
Exact Mass492.09
IUPAC Namemethyl 2-[(3-fluorophenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCc2cccc(F)c2)sc2c1CCN(C(=O)c1ccnn1C)C2
InChIInChI=1S/C21H21FN4O5S2/c1-25-16(6-8-23-25)19(27)26-9-7-15-17(12-26)32-21(18(15)20(28)31-2)33(29,30)24-11-13-4-3-5-14(22)10-13/h3-6,8,10,24H,7,9,11-12H2,1-2H3
InChIKeyJAJNZBHJBHVPHY-UHFFFAOYSA-N
XLogP2.08
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluorophenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(3-fluorophenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 26354550) is methyl 2-[(3-fluorophenyl)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-[(3-fluorophenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(3-fluorophenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NCc2cccc(F)c2)sc2c1CCN(C(=O)c1ccnn1C)C2.
What is the InChIKey of methyl 2-[(3-fluorophenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is JAJNZBHJBHVPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5S2/c1-25-16(6-8-23-25)19(27)26-9-7-15-17(12-26)32-21(18(15)20(28)31-2)33(29,30)24-11-13-4-3-5-14(22)10-13/h3-6,8,10,24H,7,9,11-12H2,1-2H3.
What are the key properties of methyl 2-[(3-fluorophenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[(3-fluorophenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluorophenyl)methylsulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26354550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).