methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C21H26N2O5S2 — CID 25400267

IUPACmethyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)C(C)C)C2
InChIInChI=1S/C21H26N2O5S2/c1-12(2)19(24)23-10-9-15-17(11-23)29-21(18(15)20(25)28-5)30(26,27)22-16-8-6-7-13(3)14(16)4/h6-8,12,22H,9-11H2,1-5H3
InChIKeyWJJRUMSEXYSWPD-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.49
Rot. Bonds5

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

methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 25400267) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID25400267
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Namemethyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)C(C)C)C2
InChIInChI=1S/C21H26N2O5S2/c1-12(2)19(24)23-10-9-15-17(11-23)29-21(18(15)20(25)28-5)30(26,27)22-16-8-6-7-13(3)14(16)4/h6-8,12,22H,9-11H2,1-5H3
InChIKeyWJJRUMSEXYSWPD-UHFFFAOYSA-N
XLogP3.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylsulfanylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26358842
methyl 6-(cyclohexanecarbonyl)-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42276718
methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42429001
methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(2-methylbutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45182693
methyl 6-[2-(3-methylphenyl)acetyl]-2-[(3-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 25290803
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 6-(cyclopentene-1-carbonyl)-2-(phenylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42483920
methyl 2-(diethylsulfamoyl)-6-(2-phenoxypropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45171161
methyl 2-(ethylsulfamoyl)-6-(2-methoxycarbonylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26356744
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-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-6-(4-phenylbutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42419336
methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(3,3-dimethylbutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26351845

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 25400267) is methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)C(C)C)C2.
What is the InChIKey of methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is WJJRUMSEXYSWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-12(2)19(24)23-10-9-15-17(11-23)29-21(18(15)20(25)28-5)30(26,27)22-16-8-6-7-13(3)14(16)4/h6-8,12,22H,9-11H2,1-5H3.
What are the key properties of methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,3-dimethylphenyl)sulfamoyl]-6-(2-methylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 25400267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).