ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate

C23H22N2O6S2 — CID 46246295

IUPACethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C23H22N2O6S2/c1-2-31-23(28)17-5-3-6-19(15-17)25-22(27)16-8-10-18(11-9-16)24-20(26)12-14-33(29,30)21-7-4-13-32-21/h3-11,13,15H,2,12,14H2,1H3,(H,24,26)(H,25,27)
InChIKeyLAVIWMFBJJUAMC-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.98
Rot. Bonds9

About ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate

ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate (PubChem CID 46246295) has the molecular formula C23H22N2O6S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate
PubChem CID46246295
Molecular FormulaC23H22N2O6S2
Molecular Weight486.57 g/mol
Exact Mass486.09
IUPAC Nameethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)c1
InChIInChI=1S/C23H22N2O6S2/c1-2-31-23(28)17-5-3-6-19(15-17)25-22(27)16-8-10-18(11-9-16)24-20(26)12-14-33(29,30)21-7-4-13-32-21/h3-11,13,15H,2,12,14H2,1H3,(H,24,26)(H,25,27)
InChIKeyLAVIWMFBJJUAMC-UHFFFAOYSA-N
XLogP3.98
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate with MolForge

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Related Compounds

4-(3-thiophen-2-ylsulfonylpropanoylamino)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 46246301
N-(2-ethylphenyl)-4-(3-thiophen-2-ylsulfonylpropanoylamino)benzamide
CID 46246296
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
ethyl 4-(3-methylsulfonylpropanoylamino)benzoate
CID 43423779
ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate
CID 78949117
ethyl 3-[[4-(diethylamino)benzoyl]amino]benzoate
CID 5194656
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
CID 1406449
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 110294957
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate (CID 46246295) is ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CCS(=O)(=O)c3cccs3)cc2)c1.
What is the InChIKey of ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate?
The InChIKey is LAVIWMFBJJUAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S2/c1-2-31-23(28)17-5-3-6-19(15-17)25-22(27)16-8-10-18(11-9-16)24-20(26)12-14-33(29,30)21-7-4-13-32-21/h3-11,13,15H,2,12,14H2,1H3,(H,24,26)(H,25,27).
What are the key properties of ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate?
ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate has a molecular weight of 486.57 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 46246295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).