(4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C20H22O6S — CID 7794979

IUPAC(4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCCC(=O)c2cccs2)cc(OC)c1OC
InChIInChI=1S/C20H22O6S/c1-23-16-12-14(13-17(24-2)20(16)25-3)8-9-19(22)26-10-4-6-15(21)18-7-5-11-27-18/h5,7-9,11-13H,4,6,10H2,1-3H3/b9-8+
InChIKeySTLNZARACYBWNY-CMDGGOBGSA-N
MW390.46 g/mol
LogP3.99
Rot. Bonds10

About (4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

(4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 7794979) has the molecular formula C20H22O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID7794979
Molecular FormulaC20H22O6S
Molecular Weight390.46 g/mol
Exact Mass390.11
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCCC(=O)c2cccs2)cc(OC)c1OC
InChIInChI=1S/C20H22O6S/c1-23-16-12-14(13-17(24-2)20(16)25-3)8-9-19(22)26-10-4-6-15(21)18-7-5-11-27-18/h5,7-9,11-13H,4,6,10H2,1-3H3/b9-8+
InChIKeySTLNZARACYBWNY-CMDGGOBGSA-N
XLogP3.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxo-2-thiophen-2-ylethyl) (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847960
3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11714369
(E)-3-[3,5-dimethoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
CID 134123517
3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794956
2-(2-chlorophenoxy)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6271589
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 154327544
3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 11570830
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate
CID 155539307
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 7794979) is (4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCCCC(=O)c2cccs2)cc(OC)c1OC.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is STLNZARACYBWNY-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H22O6S/c1-23-16-12-14(13-17(24-2)20(16)25-3)8-9-19(22)26-10-4-6-15(21)18-7-5-11-27-18/h5,7-9,11-13H,4,6,10H2,1-3H3/b9-8+.
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
(4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 390.46 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7794979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).