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

C21H21FN4O5S2 — CID 26357433

IUPACmethyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)Nc2ccc(C)c(F)c2)sc2c1CCN(C(=O)c1ccnn1C)C2
InChIInChI=1S/C21H21FN4O5S2/c1-12-4-5-13(10-15(12)22)24-33(29,30)21-18(20(28)31-3)14-7-9-26(11-17(14)32-21)19(27)16-6-8-23-25(16)2/h4-6,8,10,24H,7,9,11H2,1-3H3
InChIKeyNTZBMBPDVPKUHX-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.72
Rot. Bonds5

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

methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 26357433) has the molecular formula C21H21FN4O5S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID26357433
Molecular FormulaC21H21FN4O5S2
Molecular Weight492.55 g/mol
Exact Mass492.09
IUPAC Namemethyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)Nc2ccc(C)c(F)c2)sc2c1CCN(C(=O)c1ccnn1C)C2
InChIInChI=1S/C21H21FN4O5S2/c1-12-4-5-13(10-15(12)22)24-33(29,30)21-18(20(28)31-3)14-7-9-26(11-17(14)32-21)19(27)16-6-8-23-25(16)2/h4-6,8,10,24H,7,9,11H2,1-3H3
InChIKeyNTZBMBPDVPKUHX-UHFFFAOYSA-N
XLogP2.72
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 26357433) is methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-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-fluoro-4-methylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)Nc2ccc(C)c(F)c2)sc2c1CCN(C(=O)c1ccnn1C)C2.
What is the InChIKey of methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is NTZBMBPDVPKUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5S2/c1-12-4-5-13(10-15(12)22)24-33(29,30)21-18(20(28)31-3)14-7-9-26(11-17(14)32-21)19(27)16-6-8-23-25(16)2/h4-6,8,10,24H,7,9,11H2,1-3H3.
What are the key properties of methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-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 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26357433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).