4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid

C26H28N2O4S — CID 59693166

IUPAC4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid
SMILESCC(C)/C(=N\NC(=O)c1ccc(C(=O)O)cc1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C26H28N2O4S/c1-15(2)21(27-28-24(30)17-6-8-18(9-7-17)25(31)32)20-14-33-23(22(20)29)16-10-12-19(13-11-16)26(3,4)5/h6-15,29H,1-5H3,(H,28,30)(H,31,32)/b27-21+
InChIKeyUWWQZHGFMOUVTF-SZXQPVLSSA-N
MW464.59 g/mol
LogP5.91
Rot. Bonds6

About 4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid

4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid (PubChem CID 59693166) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid
PubChem CID59693166
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid
SMILESCC(C)/C(=N\NC(=O)c1ccc(C(=O)O)cc1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C26H28N2O4S/c1-15(2)21(27-28-24(30)17-6-8-18(9-7-17)25(31)32)20-14-33-23(22(20)29)16-10-12-19(13-11-16)26(3,4)5/h6-15,29H,1-5H3,(H,28,30)(H,31,32)/b27-21+
InChIKeyUWWQZHGFMOUVTF-SZXQPVLSSA-N
XLogP5.91
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid (CID 59693166) is 4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid is CC(C)/C(=N\NC(=O)c1ccc(C(=O)O)cc1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.
What is the InChIKey of 4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid?
The InChIKey is UWWQZHGFMOUVTF-SZXQPVLSSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-15(2)21(27-28-24(30)17-6-8-18(9-7-17)25(31)32)20-14-33-23(22(20)29)16-10-12-19(13-11-16)26(3,4)5/h6-15,29H,1-5H3,(H,28,30)(H,31,32)/b27-21+.
What are the key properties of 4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid?
4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid has a molecular weight of 464.59 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]-2-methylpropylidene]amino]carbamoyl]benzoic acid is sourced from PubChem (CID 59693166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).