[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

C22H26N2O5S2 — CID 3922626

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1cccs1
InChIInChI=1S/C22H26N2O5S2/c25-21(23-16-19-6-5-15-30-19)17-29-22(26)12-9-18-7-10-20(11-8-18)31(27,28)24-13-3-1-2-4-14-24/h5-12,15H,1-4,13-14,16-17H2,(H,23,25)
InChIKeyQUCUGBYNNNHWIV-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.19
Rot. Bonds8

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 3922626) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID3922626
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1cccs1
InChIInChI=1S/C22H26N2O5S2/c25-21(23-16-19-6-5-15-30-19)17-29-22(26)12-9-18-7-10-20(11-8-18)31(27,28)24-13-3-1-2-4-14-24/h5-12,15H,1-4,13-14,16-17H2,(H,23,25)
InChIKeyQUCUGBYNNNHWIV-UHFFFAOYSA-N
XLogP3.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 6165830
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 29169479
bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
CID 35700522
phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2078749
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 39882351
[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2364146
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16509091
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-thiophen-2-ylprop-2-enoate
CID 3342302
[2-(carbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4998576
[2-(4-ethoxyanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3933869
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6027216
[2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3279266

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (CID 3922626) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is O=C(COC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is QUCUGBYNNNHWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c25-21(23-16-19-6-5-15-30-19)17-29-22(26)12-9-18-7-10-20(11-8-18)31(27,28)24-13-3-1-2-4-14-24/h5-12,15H,1-4,13-14,16-17H2,(H,23,25).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 462.59 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 3922626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).