ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate

C19H20N4O5S2 — CID 16553789

IUPACethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1ccc(CNC(C)=O)s1
InChIInChI=1S/C19H20N4O5S2/c1-3-28-19(25)14(10-20)11-22-16-6-4-5-7-17(16)23-30(26,27)18-9-8-15(29-18)12-21-13(2)24/h4-9,11,22-23H,3,12H2,1-2H3,(H,21,24)/b14-11+
InChIKeyZXRMAXYEIWGFPN-SDNWHVSQSA-N
MW448.53 g/mol
LogP2.57
Rot. Bonds9

About ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate

ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate (PubChem CID 16553789) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate
PubChem CID16553789
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC Nameethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1ccc(CNC(C)=O)s1
InChIInChI=1S/C19H20N4O5S2/c1-3-28-19(25)14(10-20)11-22-16-6-4-5-7-17(16)23-30(26,27)18-9-8-15(29-18)12-21-13(2)24/h4-9,11,22-23H,3,12H2,1-2H3,(H,21,24)/b14-11+
InChIKeyZXRMAXYEIWGFPN-SDNWHVSQSA-N
XLogP2.57
TPSA137.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-3-[2-[(3,4-dimethylphenyl)sulfonylamino]anilino]prop-2-enoate
CID 3644329
ethyl (E)-3-[2-[(4-acetylphenyl)sulfonylamino]anilino]-2-cyanoprop-2-enoate
CID 26949777
ethyl (E)-2-cyano-3-[2-[(4-ethylphenyl)sulfonylamino]anilino]prop-2-enoate
CID 7594504
ethyl (Z)-2-cyano-3-[2-[(3-fluorophenyl)sulfonylamino]anilino]prop-2-enoate
CID 47006139
ethyl (E)-2-cyano-3-[2-(3,4-dihydronaphthalen-2-ylsulfonylamino)anilino]prop-2-enoate
CID 18268064
ethyl 4-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]benzoate
CID 16553849
diethyl 2-[[2-(thiophen-2-ylsulfonylamino)anilino]methylidene]propanedioate
CID 2322174
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
N-[[5-[(2-amino-2-methylpropyl)sulfamoyl]thiophen-2-yl]methyl]acetamide;hydrochloride
CID 119988458
ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]prop-2-enoate
CID 2798697

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate (CID 16553789) is ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccccc1NS(=O)(=O)c1ccc(CNC(C)=O)s1.
What is the InChIKey of ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate?
The InChIKey is ZXRMAXYEIWGFPN-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c1-3-28-19(25)14(10-20)11-22-16-6-4-5-7-17(16)23-30(26,27)18-9-8-15(29-18)12-21-13(2)24/h4-9,11,22-23H,3,12H2,1-2H3,(H,21,24)/b14-11+.
What are the key properties of ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate?
ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate has a molecular weight of 448.53 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]anilino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 16553789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).