4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride

C18H14ClN3OS — CID 2792371

IUPAC4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride
SMILESCl.Oc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1
InChIInChI=1S/C18H13N3OS.ClH/c22-14-8-6-13(7-9-14)21-17-16-15(12-4-2-1-3-5-12)10-23-18(16)20-11-19-17;/h1-11,22H,(H,19,20,21);1H
InChIKeyOLGHHEMGDBCXCK-UHFFFAOYSA-N
MW355.85 g/mol
LogP5.23
Rot. Bonds3

About 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride

4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride (PubChem CID 2792371) has the molecular formula C18H14ClN3OS and a molecular weight of 355.85 g/mol. Its IUPAC name is 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride
PubChem CID2792371
Molecular FormulaC18H14ClN3OS
Molecular Weight355.85 g/mol
Exact Mass355.05
IUPAC Name4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride
SMILESCl.Oc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1
InChIInChI=1S/C18H13N3OS.ClH/c22-14-8-6-13(7-9-14)21-17-16-15(12-4-2-1-3-5-12)10-23-18(16)20-11-19-17;/h1-11,22H,(H,19,20,21);1H
InChIKeyOLGHHEMGDBCXCK-UHFFFAOYSA-N
XLogP5.23
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.85
LogP ≤ 55.23
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-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride?
The IUPAC name of 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride (CID 2792371) is 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride.
What is the SMILES notation for 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride?
The canonical SMILES for 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride is Cl.Oc1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1.
What is the InChIKey of 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride?
The InChIKey is OLGHHEMGDBCXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS.ClH/c22-14-8-6-13(7-9-14)21-17-16-15(12-4-2-1-3-5-12)10-23-18(16)20-11-19-17;/h1-11,22H,(H,19,20,21);1H.
What are the key properties of 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride?
4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride has a molecular weight of 355.85 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol;hydrochloride is sourced from PubChem (CID 2792371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).