sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate

C20H13NaO3S — CID 21041632

IUPACsodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate
SMILESO=C([O-])c1ccc(/C=C/C(=O)c2ccc(-c3cccs3)cc2)cc1.[Na+]
InChIInChI=1S/C20H14O3S.Na/c21-18(12-5-14-3-6-17(7-4-14)20(22)23)15-8-10-16(11-9-15)19-2-1-13-24-19;/h1-13H,(H,22,23);/q;+1/p-1/b12-5+;
InChIKeyCYLYRWSYGVUCDA-NKPNRJPBSA-M
MW356.38 g/mol
LogP0.68
Rot. Bonds5

About sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate

sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate (PubChem CID 21041632) has the molecular formula C20H13NaO3S and a molecular weight of 356.38 g/mol. Its IUPAC name is sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namesodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate
PubChem CID21041632
Molecular FormulaC20H13NaO3S
Molecular Weight356.38 g/mol
Exact Mass356.05
IUPAC Namesodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate
SMILESO=C([O-])c1ccc(/C=C/C(=O)c2ccc(-c3cccs3)cc2)cc1.[Na+]
InChIInChI=1S/C20H14O3S.Na/c21-18(12-5-14-3-6-17(7-4-14)20(22)23)15-8-10-16(11-9-15)19-2-1-13-24-19;/h1-13H,(H,22,23);/q;+1/p-1/b12-5+;
InChIKeyCYLYRWSYGVUCDA-NKPNRJPBSA-M
XLogP0.68
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid
CID 21041598
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 7918870
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate
CID 76562419
4-thiophen-2-ylbenzoyl chloride
CID 158319353
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
4-thiophen-2-ylbenzamide;hydrochloride
CID 175969827
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate?
The IUPAC name of sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate (CID 21041632) is sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate.
What is the SMILES notation for sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate?
The canonical SMILES for sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate is O=C([O-])c1ccc(/C=C/C(=O)c2ccc(-c3cccs3)cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate?
The InChIKey is CYLYRWSYGVUCDA-NKPNRJPBSA-M. The full InChI is InChI=1S/C20H14O3S.Na/c21-18(12-5-14-3-6-17(7-4-14)20(22)23)15-8-10-16(11-9-15)19-2-1-13-24-19;/h1-13H,(H,22,23);/q;+1/p-1/b12-5+;.
What are the key properties of sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate?
sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate has a molecular weight of 356.38 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(E)-3-oxo-3-(4-thiophen-2-ylphenyl)prop-1-enyl]benzoate is sourced from PubChem (CID 21041632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).