methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate

C26H24N2O5S2 — CID 68825107

IUPACmethyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cccc(CN(C)S(=O)(=O)c3cc4ccccc4s3)c2)cc1
InChIInChI=1S/C26H24N2O5S2/c1-28(35(31,32)24-15-21-7-3-4-9-23(21)34-24)17-19-6-5-8-22(14-19)25(29)27-16-18-10-12-20(13-11-18)26(30)33-2/h3-15H,16-17H2,1-2H3,(H,27,29)
InChIKeyJLLRACFRKAMUBS-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.44
Rot. Bonds8

About methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate

methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate (PubChem CID 68825107) has the molecular formula C26H24N2O5S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate
PubChem CID68825107
Molecular FormulaC26H24N2O5S2
Molecular Weight508.62 g/mol
Exact Mass508.11
IUPAC Namemethyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cccc(CN(C)S(=O)(=O)c3cc4ccccc4s3)c2)cc1
InChIInChI=1S/C26H24N2O5S2/c1-28(35(31,32)24-15-21-7-3-4-9-23(21)34-24)17-19-6-5-8-22(14-19)25(29)27-16-18-10-12-20(13-11-18)26(30)33-2/h3-15H,16-17H2,1-2H3,(H,27,29)
InChIKeyJLLRACFRKAMUBS-UHFFFAOYSA-N
XLogP4.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate (CID 68825107) is methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cccc(CN(C)S(=O)(=O)c3cc4ccccc4s3)c2)cc1.
What is the InChIKey of methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate?
The InChIKey is JLLRACFRKAMUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S2/c1-28(35(31,32)24-15-21-7-3-4-9-23(21)34-24)17-19-6-5-8-22(14-19)25(29)27-16-18-10-12-20(13-11-18)26(30)33-2/h3-15H,16-17H2,1-2H3,(H,27,29).
What are the key properties of methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate?
methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate has a molecular weight of 508.62 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate is sourced from PubChem (CID 68825107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).