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

C23H32N2O5S2 — CID 29254101

IUPACmethyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC(C)(C)C)sc2c1CCN(Cc1cc(C)c(OC)cc1C)C2
InChIInChI=1S/C23H32N2O5S2/c1-14-11-18(29-6)15(2)10-16(14)12-25-9-8-17-19(13-25)31-22(20(17)21(26)30-7)32(27,28)24-23(3,4)5/h10-11,24H,8-9,12-13H2,1-7H3
InChIKeyPURKOAKVLMBNEO-UHFFFAOYSA-N
MW480.65 g/mol
LogP3.80
Rot. Bonds6

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

methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 29254101) has the molecular formula C23H32N2O5S2 and a molecular weight of 480.65 g/mol. Its IUPAC name is methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID29254101
Molecular FormulaC23H32N2O5S2
Molecular Weight480.65 g/mol
Exact Mass480.18
IUPAC Namemethyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NC(C)(C)C)sc2c1CCN(Cc1cc(C)c(OC)cc1C)C2
InChIInChI=1S/C23H32N2O5S2/c1-14-11-18(29-6)15(2)10-16(14)12-25-9-8-17-19(13-25)31-22(20(17)21(26)30-7)32(27,28)24-23(3,4)5/h10-11,24H,8-9,12-13H2,1-7H3
InChIKeyPURKOAKVLMBNEO-UHFFFAOYSA-N
XLogP3.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(tert-butylsulfamoyl)-6-[(4-methylsulfanylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26402622
methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26401168
methyl 2-(cyclopropylsulfamoyl)-6-[(2,3-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 126467516
methyl 2-(cyclohexylmethylsulfamoyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26274378
methyl 6-(9H-fluoren-2-ylmethyl)-2-(methylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26319185
methyl 2-(cyclopentylsulfamoyl)-6-[(3,4-difluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29219222
methyl 6-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45199759
methyl 6-(2,2-dimethylpropanoyl)-2-[(3-fluorophenyl)methylsulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26318982
methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29153428
methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29255322
methyl 6-(1H-indol-2-ylmethyl)-2-pyrrolidin-1-ylsulfonyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26353206
methyl 6-[2-(3-methylphenyl)acetyl]-2-[(3-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 25290803

Frequently Asked Questions

What is the IUPAC name of methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 29254101) is methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NC(C)(C)C)sc2c1CCN(Cc1cc(C)c(OC)cc1C)C2.
What is the InChIKey of methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is PURKOAKVLMBNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S2/c1-14-11-18(29-6)15(2)10-16(14)12-25-9-8-17-19(13-25)31-22(20(17)21(26)30-7)32(27,28)24-23(3,4)5/h10-11,24H,8-9,12-13H2,1-7H3.
What are the key properties of methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(tert-butylsulfamoyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 29254101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).