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

C21H25FN2O5S2 — CID 26318982

IUPACmethyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCc2cccc(F)c2)sc2c1CCN(C(=O)C(C)(C)C)C2
InChIInChI=1S/C21H25FN2O5S2/c1-21(2,3)20(26)24-9-8-15-16(12-24)30-19(17(15)18(25)29-4)31(27,28)23-11-13-6-5-7-14(22)10-13/h5-7,10,23H,8-9,11-12H2,1-4H3
InChIKeyUMQZGZWMVUKZJS-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.08
Rot. Bonds5

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

methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 26318982) has the molecular formula C21H25FN2O5S2 and a molecular weight of 468.57 g/mol. Its IUPAC name is methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID26318982
Molecular FormulaC21H25FN2O5S2
Molecular Weight468.57 g/mol
Exact Mass468.12
IUPAC Namemethyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCc2cccc(F)c2)sc2c1CCN(C(=O)C(C)(C)C)C2
InChIInChI=1S/C21H25FN2O5S2/c1-21(2,3)20(26)24-9-8-15-16(12-24)30-19(17(15)18(25)29-4)31(27,28)23-11-13-6-5-7-14(22)10-13/h5-7,10,23H,8-9,11-12H2,1-4H3
InChIKeyUMQZGZWMVUKZJS-UHFFFAOYSA-N
XLogP3.08
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(3-fluorophenyl)ethylsulfamoyl]-6-(2-methylsulfanylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42238584
methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 74807394
methyl 6-benzoyl-2-[(2-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42471182
methyl 2-[(2-fluorophenyl)methylsulfamoyl]-6-(4-methyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42451320
methyl 2-(ethylsulfamoyl)-6-(2-methoxycarbonylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26356744
methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45243589
methyl 6-[2-(3-methylphenyl)acetyl]-2-[(3-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 25290803
methyl 6-(2-cyclopropylacetyl)-2-[2-(2-fluorophenyl)ethylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42500783
methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-[2-(2,6-difluorophenyl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42246368
methyl 2-[[(2R)-butan-2-yl]sulfamoyl]-6-(2-chloro-4-fluorobenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26403731
methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45237215
methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26402622

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 26318982) is methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NCc2cccc(F)c2)sc2c1CCN(C(=O)C(C)(C)C)C2.
What is the InChIKey of methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is UMQZGZWMVUKZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S2/c1-21(2,3)20(26)24-9-8-15-16(12-24)30-19(17(15)18(25)29-4)31(27,28)23-11-13-6-5-7-14(22)10-13/h5-7,10,23H,8-9,11-12H2,1-4H3.
What are the key properties of methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26318982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).