(E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid

C15H12O5S — CID 68591897

IUPAC(E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid
SMILESCOc1ccc(-c2ccc(C(=O)/C=C(/O)C(=O)O)s2)cc1
InChIInChI=1S/C15H12O5S/c1-20-10-4-2-9(3-5-10)13-6-7-14(21-13)11(16)8-12(17)15(18)19/h2-8,17H,1H3,(H,18,19)/b12-8+
InChIKeyIIGLGZZQIMVUBL-XYOKQWHBSA-N
MW304.32 g/mol
LogP3.13
Rot. Bonds5

About (E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid

(E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid (PubChem CID 68591897) has the molecular formula C15H12O5S and a molecular weight of 304.32 g/mol. Its IUPAC name is (E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid
PubChem CID68591897
Molecular FormulaC15H12O5S
Molecular Weight304.32 g/mol
Exact Mass304.04
IUPAC Name(E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid
SMILESCOc1ccc(-c2ccc(C(=O)/C=C(/O)C(=O)O)s2)cc1
InChIInChI=1S/C15H12O5S/c1-20-10-4-2-9(3-5-10)13-6-7-14(21-13)11(16)8-12(17)15(18)19/h2-8,17H,1H3,(H,18,19)/b12-8+
InChIKeyIIGLGZZQIMVUBL-XYOKQWHBSA-N
XLogP3.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[5-(4-chlorophenyl)thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoate
CID 68590800
N-hydroxy-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 58657217
(E)-3-[5-(4-methoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 11311515
2,5-bis[4-(4-methoxyphenyl)phenyl]thiophene
CID 16751334
N-(2-hydroxyethyl)-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 117087642
(3-hydroxyphenyl)-[5-(4-methoxyphenyl)thiophen-2-yl]methanone
CID 56928772
2,5-bis[5-[4-(4-methoxyphenyl)phenyl]thiophen-2-yl]thiophene
CID 132513911
1-[5-(4-ethenylphenyl)thiophen-2-yl]-3-(4-methoxyphenyl)propane-1,3-dione
CID 19596431
5-(4-propan-2-yloxyphenyl)thiophene-2-carboxylic acid
CID 28941882
1-[5-(4-methoxyphenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861149
2-[(2E,4E)-5-[5-(4-methoxyphenyl)thiophen-2-yl]-2-methylhexa-2,4-dienylidene]propanedinitrile
CID 130351409
2,3-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
CID 132543251

Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid (CID 68591897) is (E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid is COc1ccc(-c2ccc(C(=O)/C=C(/O)C(=O)O)s2)cc1.
What is the InChIKey of (E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid?
The InChIKey is IIGLGZZQIMVUBL-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H12O5S/c1-20-10-4-2-9(3-5-10)13-6-7-14(21-13)11(16)8-12(17)15(18)19/h2-8,17H,1H3,(H,18,19)/b12-8+.
What are the key properties of (E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid?
(E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid has a molecular weight of 304.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 68591897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).