(Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid

C12H8O5S — CID 12606488

IUPAC(Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)c1sc2ccccc2c1O
InChIInChI=1S/C12H8O5S/c13-7(5-8(14)12(16)17)11-10(15)6-3-1-2-4-9(6)18-11/h1-5,14-15H,(H,16,17)/b8-5-
InChIKeyVQKMJQLGPHATGS-YVMONPNESA-N
MW264.26 g/mol
LogP2.32
Rot. Bonds3

About (Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid

(Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid (PubChem CID 12606488) has the molecular formula C12H8O5S and a molecular weight of 264.26 g/mol. Its IUPAC name is (Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid
PubChem CID12606488
Molecular FormulaC12H8O5S
Molecular Weight264.26 g/mol
Exact Mass264.01
IUPAC Name(Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)c1sc2ccccc2c1O
InChIInChI=1S/C12H8O5S/c13-7(5-8(14)12(16)17)11-10(15)6-3-1-2-4-9(6)18-11/h1-5,14-15H,(H,16,17)/b8-5-
InChIKeyVQKMJQLGPHATGS-YVMONPNESA-N
XLogP2.32
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one
CID 162352886
5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 44556579
(3-hydroxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 94036706
3-formyl-1-benzothiophene-2-carboxylic acid
CID 119088454
2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol
CID 3582254
4-hydroxy-2-sulfanylidenethiochromene-3-carbaldehyde
CID 136714159
3-hydroxy-1-benzothiophene-2-carboxylic acid;methyl 2-sulfanylbenzoate
CID 159047160
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-hydroxy-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 86129650
3-(2-cyanoethenyl)-1-benzothiophene-2-carboxylic acid
CID 67167584
(3-hydroxy-1-benzothiophen-2-yl)-(2-nitrophenyl)methanone;methanol
CID 159910826
9H-fluoren-4-yl-(3-hydroxy-1-benzothiophen-2-yl)methanone
CID 70536557

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid (CID 12606488) is (Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid is O=C(O)/C(O)=C/C(=O)c1sc2ccccc2c1O.
What is the InChIKey of (Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid?
The InChIKey is VQKMJQLGPHATGS-YVMONPNESA-N. The full InChI is InChI=1S/C12H8O5S/c13-7(5-8(14)12(16)17)11-10(15)6-3-1-2-4-9(6)18-11/h1-5,14-15H,(H,16,17)/b8-5-.
What are the key properties of (Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid?
(Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid has a molecular weight of 264.26 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-4-(3-hydroxy-1-benzothiophen-2-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 12606488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).