methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C21H25F3N2O4S2 — CID 45237215

IUPACmethyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(C)Cc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H25F3N2O4S2/c1-4-25-32(28,29)20-18(19(27)30-3)16-8-9-26(12-17(16)31-20)13(2)10-14-6-5-7-15(11-14)21(22,23)24/h5-7,11,13,25H,4,8-10,12H2,1-3H3
InChIKeyKHBMPTHNHTTYFX-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.84
Rot. Bonds7

About methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 45237215) has the molecular formula C21H25F3N2O4S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID45237215
Molecular FormulaC21H25F3N2O4S2
Molecular Weight490.57 g/mol
Exact Mass490.12
IUPAC Namemethyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(C)Cc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C21H25F3N2O4S2/c1-4-25-32(28,29)20-18(19(27)30-3)16-8-9-26(12-17(16)31-20)13(2)10-14-6-5-7-15(11-14)21(22,23)24/h5-7,11,13,25H,4,8-10,12H2,1-3H3
InChIKeyKHBMPTHNHTTYFX-UHFFFAOYSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-butan-2-yl-2-[(4-chlorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45243589
methyl 2-(ethylsulfamoyl)-6-(2-methoxycarbonylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26356744
methyl 2-[2-(3-fluorophenyl)ethylsulfamoyl]-6-(2-methylsulfanylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42238584
methyl 2-(ethylsulfamoyl)-6-[(3-phenylpyrazolidin-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 74501024
methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26401168
methyl 2-[(2-fluorophenyl)methylsulfamoyl]-6-(4-methyl-2-oxopentanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42451320
methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45199759
5-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 95146921
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-[(3,5-dimethylphenyl)sulfamoyl]-6-(2-methylbutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45182693
methyl 2-(butan-2-ylsulfamoyl)-6-[(2-hydroxynaphthalen-1-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 118755682
methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 74807394

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 45237215) is methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(C)Cc1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is KHBMPTHNHTTYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4S2/c1-4-25-32(28,29)20-18(19(27)30-3)16-8-9-26(12-17(16)31-20)13(2)10-14-6-5-7-15(11-14)21(22,23)24/h5-7,11,13,25H,4,8-10,12H2,1-3H3.
What are the key properties of methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 490.57 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylsulfamoyl)-6-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 45237215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).