methyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C23H25N3O4S2 — CID 45489151

IUPACmethyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCCc2ccccc2)sc2c1CCN(Cc1cccnc1)C2
InChIInChI=1S/C23H25N3O4S2/c1-30-22(27)21-19-10-13-26(15-18-8-5-11-24-14-18)16-20(19)31-23(21)32(28,29)25-12-9-17-6-3-2-4-7-17/h2-8,11,14,25H,9-10,12-13,15-16H2,1H3
InChIKeyVDXMRJDAHJIUHS-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.01
Rot. Bonds8

About methyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 45489151) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID45489151
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Namemethyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCCc2ccccc2)sc2c1CCN(Cc1cccnc1)C2
InChIInChI=1S/C23H25N3O4S2/c1-30-22(27)21-19-10-13-26(15-18-8-5-11-24-14-18)16-20(19)31-23(21)32(28,29)25-12-9-17-6-3-2-4-7-17/h2-8,11,14,25H,9-10,12-13,15-16H2,1H3
InChIKeyVDXMRJDAHJIUHS-UHFFFAOYSA-N
XLogP3.01
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 45489151) is methyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NCCc2ccccc2)sc2c1CCN(Cc1cccnc1)C2.
What is the InChIKey of methyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is VDXMRJDAHJIUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-30-22(27)21-19-10-13-26(15-18-8-5-11-24-14-18)16-20(19)31-23(21)32(28,29)25-12-9-17-6-3-2-4-7-17/h2-8,11,14,25H,9-10,12-13,15-16H2,1H3.
What are the key properties of methyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phenylethylsulfamoyl)-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 45489151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).