4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid

C15H13NO4S — CID 69139199

IUPAC4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESNc1ccc(Cc2ccc(C(=O)C=C(O)C(=O)O)s2)cc1
InChIInChI=1S/C15H13NO4S/c16-10-3-1-9(2-4-10)7-11-5-6-14(21-11)12(17)8-13(18)15(19)20/h1-6,8,18H,7,16H2,(H,19,20)
InChIKeyLXXGAIIDYGGTRM-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.63
Rot. Bonds5

About 4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid

4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 69139199) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID69139199
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESNc1ccc(Cc2ccc(C(=O)C=C(O)C(=O)O)s2)cc1
InChIInChI=1S/C15H13NO4S/c16-10-3-1-9(2-4-10)7-11-5-6-14(21-11)12(17)8-13(18)15(19)20/h1-6,8,18H,7,16H2,(H,19,20)
InChIKeyLXXGAIIDYGGTRM-UHFFFAOYSA-N
XLogP2.63
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (CID 69139199) is 4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is Nc1ccc(Cc2ccc(C(=O)C=C(O)C(=O)O)s2)cc1.
What is the InChIKey of 4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is LXXGAIIDYGGTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c16-10-3-1-9(2-4-10)7-11-5-6-14(21-11)12(17)8-13(18)15(19)20/h1-6,8,18H,7,16H2,(H,19,20).
What are the key properties of 4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 69139199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).