(Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid

C15H12O4S — CID 45481568

IUPAC(Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1csc(Cc2ccccc2)c1
InChIInChI=1S/C15H12O4S/c16-13(8-14(17)15(18)19)11-7-12(20-9-11)6-10-4-2-1-3-5-10/h1-5,7-9,16H,6H2,(H,18,19)/b13-8-
InChIKeyFTRXEWFPECXCKX-JYRVWZFOSA-N
MW288.32 g/mol
LogP2.89
Rot. Bonds5

About (Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 45481568) has the molecular formula C15H12O4S and a molecular weight of 288.32 g/mol. Its IUPAC name is (Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID45481568
Molecular FormulaC15H12O4S
Molecular Weight288.32 g/mol
Exact Mass288.05
IUPAC Name(Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1csc(Cc2ccccc2)c1
InChIInChI=1S/C15H12O4S/c16-13(8-14(17)15(18)19)11-7-12(20-9-11)6-10-4-2-1-3-5-10/h1-5,7-9,16H,6H2,(H,18,19)/b13-8-
InChIKeyFTRXEWFPECXCKX-JYRVWZFOSA-N
XLogP2.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid (CID 45481568) is (Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1csc(Cc2ccccc2)c1.
What is the InChIKey of (Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is FTRXEWFPECXCKX-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H12O4S/c16-13(8-14(17)15(18)19)11-7-12(20-9-11)6-10-4-2-1-3-5-10/h1-5,7-9,16H,6H2,(H,18,19)/b13-8-.
What are the key properties of (Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 288.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-benzylthiophen-3-yl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 45481568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).