ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate

C20H21NO4S — CID 27902597

IUPACethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CCC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C20H21NO4S/c1-3-25-20(24)13-7-15-5-8-16(9-6-15)21-19(23)12-10-17(22)18-11-4-14(2)26-18/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)/b13-7+
InChIKeyGPRNMEBURVZMRQ-NTUHNPAUSA-N
MW371.46 g/mol
LogP4.23
Rot. Bonds8

About ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate (PubChem CID 27902597) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate
PubChem CID27902597
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nameethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CCC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C20H21NO4S/c1-3-25-20(24)13-7-15-5-8-16(9-6-15)21-19(23)12-10-17(22)18-11-4-14(2)26-18/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)/b13-7+
InChIKeyGPRNMEBURVZMRQ-NTUHNPAUSA-N
XLogP4.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 35893702
ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate
CID 30270993
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 25276476
ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate
CID 24530008
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate
CID 34481370
ethyl (E)-3-[4-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]prop-2-enoate
CID 17450542
ethyl (E)-3-[4-(3-indol-1-ylpropanoylamino)phenyl]prop-2-enoate
CID 27054675
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
ethyl (E)-3-[4-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 86913392

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate (CID 27902597) is ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CCC(=O)c2ccc(C)s2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate?
The InChIKey is GPRNMEBURVZMRQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-3-25-20(24)13-7-15-5-8-16(9-6-15)21-19(23)12-10-17(22)18-11-4-14(2)26-18/h4-9,11,13H,3,10,12H2,1-2H3,(H,21,23)/b13-7+.
What are the key properties of ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate has a molecular weight of 371.46 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 27902597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).