methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C22H28N2O5S2 — CID 45199759

IUPACmethyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCC2CCCO2)sc2c1CCN(Cc1cccc(C)c1)C2
InChIInChI=1S/C22H28N2O5S2/c1-15-5-3-6-16(11-15)13-24-9-8-18-19(14-24)30-22(20(18)21(25)28-2)31(26,27)23-12-17-7-4-10-29-17/h3,5-6,11,17,23H,4,7-10,12-14H2,1-2H3
InChIKeyFELVLRRADMYQKM-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.86
Rot. Bonds7

About methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 45199759) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID45199759
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC Namemethyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCC2CCCO2)sc2c1CCN(Cc1cccc(C)c1)C2
InChIInChI=1S/C22H28N2O5S2/c1-15-5-3-6-16(11-15)13-24-9-8-18-19(14-24)30-22(20(18)21(25)28-2)31(26,27)23-12-17-7-4-10-29-17/h3,5-6,11,17,23H,4,7-10,12-14H2,1-2H3
InChIKeyFELVLRRADMYQKM-UHFFFAOYSA-N
XLogP2.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(cyclopentylsulfamoyl)-6-[(3,4-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29219222
methyl 6-(9H-fluoren-2-ylmethyl)-2-(methylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26319185
methyl 2-(cyclohexylmethylsulfamoyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26274378
methyl 2-(cyclopropylsulfamoyl)-6-[(2,3-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 126467516
methyl 6-(oxan-4-yl)-2-(2-phenylethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42406101
N-[(3-methylphenyl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 74632236
methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26401168
methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26318982
3-(3-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 110755294
methyl 2-[4-[(3-methylphenyl)methyl]morpholin-2-yl]acetate
CID 79822269
methyl 2-[2-(3-fluorophenyl)ethylsulfamoyl]-6-(2-methylsulfanylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42238584
methyl 6-(1H-indol-2-ylmethyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26353206

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 45199759) is methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NCC2CCCO2)sc2c1CCN(Cc1cccc(C)c1)C2.
What is the InChIKey of methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is FELVLRRADMYQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-15-5-3-6-16(11-15)13-24-9-8-18-19(14-24)30-22(20(18)21(25)28-2)31(26,27)23-12-17-7-4-10-29-17/h3,5-6,11,17,23H,4,7-10,12-14H2,1-2H3.
What are the key properties of methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 45199759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).