4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol

C17H15NO2S — CID 43724508

IUPAC4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2ccccc2-c2cccs2)c(O)c1
InChIInChI=1S/C17H15NO2S/c19-13-8-7-12(16(20)10-13)11-18-15-5-2-1-4-14(15)17-6-3-9-21-17/h1-10,18-20H,11H2
InChIKeyWOJBHECVAMIUEZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.44
Rot. Bonds4

About 4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol

4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol (PubChem CID 43724508) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol
PubChem CID43724508
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2ccccc2-c2cccs2)c(O)c1
InChIInChI=1S/C17H15NO2S/c19-13-8-7-12(16(20)10-13)11-18-15-5-2-1-4-14(15)17-6-3-9-21-17/h1-10,18-20H,11H2
InChIKeyWOJBHECVAMIUEZ-UHFFFAOYSA-N
XLogP4.44
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol (CID 43724508) is 4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol is Oc1ccc(CNc2ccccc2-c2cccs2)c(O)c1.
What is the InChIKey of 4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol?
The InChIKey is WOJBHECVAMIUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-13-8-7-12(16(20)10-13)11-18-15-5-2-1-4-14(15)17-6-3-9-21-17/h1-10,18-20H,11H2.
What are the key properties of 4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol?
4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol has a molecular weight of 297.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 43724508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).