[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C23H22N2O6S3 — CID 6530820

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H22N2O6S3/c26-22(16-31-23(27)20(21-7-3-13-33-21)15-18-5-2-12-32-18)24-17-4-1-6-19(14-17)34(28,29)25-8-10-30-11-9-25/h1-7,12-15H,8-11,16H2,(H,24,26)/b20-15+
InChIKeyCHOHDDJYXPSHFF-HMMYKYKNSA-N
MW518.64 g/mol
LogP3.55
Rot. Bonds8

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 6530820) has the molecular formula C23H22N2O6S3 and a molecular weight of 518.64 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID6530820
Molecular FormulaC23H22N2O6S3
Molecular Weight518.64 g/mol
Exact Mass518.06
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H22N2O6S3/c26-22(16-31-23(27)20(21-7-3-13-33-21)15-18-5-2-12-32-18)24-17-4-1-6-19(14-17)34(28,29)25-8-10-30-11-9-25/h1-7,12-15H,8-11,16H2,(H,24,26)/b20-15+
InChIKeyCHOHDDJYXPSHFF-HMMYKYKNSA-N
XLogP3.55
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2089515
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate
CID 4676305
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 3569637
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-thiophen-2-ylprop-2-enoate
CID 3342302
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3297690
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3893296
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylbenzoate
CID 4853968
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854118
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 4854297
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605012
7-amino-N-(3-morpholin-4-ylsulfonylphenyl)heptanamide
CID 119671799
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 55315344

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 6530820) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is O=C(COC(=O)/C(=C/c1cccs1)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is CHOHDDJYXPSHFF-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H22N2O6S3/c26-22(16-31-23(27)20(21-7-3-13-33-21)15-18-5-2-12-32-18)24-17-4-1-6-19(14-17)34(28,29)25-8-10-30-11-9-25/h1-7,12-15H,8-11,16H2,(H,24,26)/b20-15+.
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 518.64 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 6530820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).