4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol

C18H13N3OS — CID 91964343

IUPAC4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol
SMILESOc1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1
InChIInChI=1S/C18H13N3OS/c22-13-9-7-12(8-10-13)19-17-14-4-1-2-5-15(14)20-18(21-17)16-6-3-11-23-16/h1-11,22H,(H,19,20,21)
InChIKeyPHLOKEIFQGBVQZ-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.81
Rot. Bonds3

About 4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol

4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol (PubChem CID 91964343) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol.

Molecular Properties

Compound Name4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol
PubChem CID91964343
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol
SMILESOc1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1
InChIInChI=1S/C18H13N3OS/c22-13-9-7-12(8-10-13)19-17-14-4-1-2-5-15(14)20-18(21-17)16-6-3-11-23-16/h1-11,22H,(H,19,20,21)
InChIKeyPHLOKEIFQGBVQZ-UHFFFAOYSA-N
XLogP4.81
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol?
The IUPAC name of 4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol (CID 91964343) is 4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol.
What is the SMILES notation for 4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol?
The canonical SMILES for 4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol is Oc1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1.
What is the InChIKey of 4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol?
The InChIKey is PHLOKEIFQGBVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS/c22-13-9-7-12(8-10-13)19-17-14-4-1-2-5-15(14)20-18(21-17)16-6-3-11-23-16/h1-11,22H,(H,19,20,21).
What are the key properties of 4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol?
4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol has a molecular weight of 319.39 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-thiophen-2-ylquinazolin-4-yl)amino]phenol is sourced from PubChem (CID 91964343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).