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

C26H24N2O5S2 — CID 68825104

IUPACmethyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cccc(CNCS(=O)(=O)c3cc4ccccc4s3)c2)cc1
InChIInChI=1S/C26H24N2O5S2/c1-33-26(30)20-11-9-18(10-12-20)16-28-25(29)22-7-4-5-19(13-22)15-27-17-35(31,32)24-14-21-6-2-3-8-23(21)34-24/h2-14,27H,15-17H2,1H3,(H,28,29)
InChIKeyCAEPQMXTDYAQTC-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.14
Rot. Bonds9

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

methyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate (PubChem CID 68825104) has the molecular formula C26H24N2O5S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate
PubChem CID68825104
Molecular FormulaC26H24N2O5S2
Molecular Weight508.62 g/mol
Exact Mass508.11
IUPAC Namemethyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cccc(CNCS(=O)(=O)c3cc4ccccc4s3)c2)cc1
InChIInChI=1S/C26H24N2O5S2/c1-33-26(30)20-11-9-18(10-12-20)16-28-25(29)22-7-4-5-19(13-22)15-27-17-35(31,32)24-14-21-6-2-3-8-23(21)34-24/h2-14,27H,15-17H2,1H3,(H,28,29)
InChIKeyCAEPQMXTDYAQTC-UHFFFAOYSA-N
XLogP4.14
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate (CID 68825104) is methyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cccc(CNCS(=O)(=O)c3cc4ccccc4s3)c2)cc1.
What is the InChIKey of methyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate?
The InChIKey is CAEPQMXTDYAQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S2/c1-33-26(30)20-11-9-18(10-12-20)16-28-25(29)22-7-4-5-19(13-22)15-27-17-35(31,32)24-14-21-6-2-3-8-23(21)34-24/h2-14,27H,15-17H2,1H3,(H,28,29).
What are the key properties of methyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate?
methyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate has a molecular weight of 508.62 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate is sourced from PubChem (CID 68825104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).