methyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate

C26H21N3O5S2 — CID 73296865

IUPACmethyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2cncc(-c3ccc(-c4ccc5c(c4)CN(C)C5=O)s3)c2)cc1
InChIInChI=1S/C26H21N3O5S2/c1-29-15-19-11-17(5-8-22(19)25(29)30)23-9-10-24(35-23)18-12-20(14-27-13-18)28-36(32,33)21-6-3-16(4-7-21)26(31)34-2/h3-14,28H,15H2,1-2H3
InChIKeyQAOKVSZYJGTRCA-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.65
Rot. Bonds6

About methyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate

methyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate (PubChem CID 73296865) has the molecular formula C26H21N3O5S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is methyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate
PubChem CID73296865
Molecular FormulaC26H21N3O5S2
Molecular Weight519.60 g/mol
Exact Mass519.09
IUPAC Namemethyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2cncc(-c3ccc(-c4ccc5c(c4)CN(C)C5=O)s3)c2)cc1
InChIInChI=1S/C26H21N3O5S2/c1-29-15-19-11-17(5-8-22(19)25(29)30)23-9-10-24(35-23)18-12-20(14-27-13-18)28-36(32,33)21-6-3-16(4-7-21)26(31)34-2/h3-14,28H,15H2,1-2H3
InChIKeyQAOKVSZYJGTRCA-UHFFFAOYSA-N
XLogP4.65
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate (CID 73296865) is methyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2cncc(-c3ccc(-c4ccc5c(c4)CN(C)C5=O)s3)c2)cc1.
What is the InChIKey of methyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate?
The InChIKey is QAOKVSZYJGTRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S2/c1-29-15-19-11-17(5-8-22(19)25(29)30)23-9-10-24(35-23)18-12-20(14-27-13-18)28-36(32,33)21-6-3-16(4-7-21)26(31)34-2/h3-14,28H,15H2,1-2H3.
What are the key properties of methyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate?
methyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate has a molecular weight of 519.60 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoate is sourced from PubChem (CID 73296865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).