ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate

C23H22N2O5S2 — CID 39692796

IUPACethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C23H22N2O5S2/c1-2-30-22(27)14-9-17-5-10-19(11-6-17)24-21(26)16-18-7-12-20(13-8-18)25-32(28,29)23-4-3-15-31-23/h3-15,25H,2,16H2,1H3,(H,24,26)/b14-9+
InChIKeyGWBPZTXOAJGEHA-NTEUORMPSA-N
MW470.57 g/mol
LogP4.31
Rot. Bonds9

About ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate (PubChem CID 39692796) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate
PubChem CID39692796
Molecular FormulaC23H22N2O5S2
Molecular Weight470.57 g/mol
Exact Mass470.10
IUPAC Nameethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C23H22N2O5S2/c1-2-30-22(27)14-9-17-5-10-19(11-6-17)24-21(26)16-18-7-12-20(13-8-18)25-32(28,29)23-4-3-15-31-23/h3-15,25H,2,16H2,1H3,(H,24,26)/b14-9+
InChIKeyGWBPZTXOAJGEHA-NTEUORMPSA-N
XLogP4.31
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39154419
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
N-(2,5-diethoxyphenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39678609
N-(3-bromophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39191280
N-(3-fluorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39267237
N-pentyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39266553
ethyl (E)-3-[4-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]phenyl]prop-2-enoate
CID 48673580
ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35951214
N-(1-hydroxypropan-2-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 78856474
ethyl (E)-3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]prop-2-enoate
CID 118477180
3-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid
CID 119221285
N-(3-aminopropyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide;hydrochloride
CID 119408784

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate (CID 39692796) is ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is GWBPZTXOAJGEHA-NTEUORMPSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c1-2-30-22(27)14-9-17-5-10-19(11-6-17)24-21(26)16-18-7-12-20(13-8-18)25-32(28,29)23-4-3-15-31-23/h3-15,25H,2,16H2,1H3,(H,24,26)/b14-9+.
What are the key properties of ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 470.57 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 39692796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).