methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C25H26N2O5S2 — CID 29255322

IUPACmethyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)Nc2ccc(C)cc2)sc2c1CCN(Cc1ccc3c(c1)CCO3)C2
InChIInChI=1S/C25H26N2O5S2/c1-16-3-6-19(7-4-16)26-34(29,30)25-23(24(28)31-2)20-9-11-27(15-22(20)33-25)14-17-5-8-21-18(13-17)10-12-32-21/h3-8,13,26H,9-12,14-15H2,1-2H3
InChIKeyLCGVHUZADNKFTC-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.14
Rot. Bonds6

About methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 29255322) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID29255322
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Namemethyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)Nc2ccc(C)cc2)sc2c1CCN(Cc1ccc3c(c1)CCO3)C2
InChIInChI=1S/C25H26N2O5S2/c1-16-3-6-19(7-4-16)26-34(29,30)25-23(24(28)31-2)20-9-11-27(15-22(20)33-25)14-17-5-8-21-18(13-17)10-12-32-21/h3-8,13,26H,9-12,14-15H2,1-2H3
InChIKeyLCGVHUZADNKFTC-UHFFFAOYSA-N
XLogP4.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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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 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
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-(3-methylphenyl)acetyl]-2-[(3-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 25290803
methyl 6-(cyclopentene-1-carbonyl)-2-(2,3-dihydro-1H-inden-5-ylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42483971
methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(3,3-dimethylbutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26351845
methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(2-methylbutanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 45182693
methyl 6-benzyl-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 121045256
N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 31607163
methyl 6-benzyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29033936
methyl 2-(2-methoxyethylsulfamoyl)-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 26401168
methyl 6-(cyclopentene-1-carbonyl)-2-(phenylsulfamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 42483920

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of 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) is methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)Nc2ccc(C)cc2)sc2c1CCN(Cc1ccc3c(c1)CCO3)C2.
What is the InChIKey of methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LCGVHUZADNKFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-16-3-6-19(7-4-16)26-34(29,30)25-23(24(28)31-2)20-9-11-27(15-22(20)33-25)14-17-5-8-21-18(13-17)10-12-32-21/h3-8,13,26H,9-12,14-15H2,1-2H3.
What are the key properties of methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 498.63 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-[(4-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 29255322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).