3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol

C18H12ClN3OS — CID 1191831

IUPAC3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1
InChIInChI=1S/C18H12ClN3OS/c19-12-6-4-11(5-7-12)15-9-24-18-16(15)17(20-10-21-18)22-13-2-1-3-14(23)8-13/h1-10,23H,(H,20,21,22)
InChIKeyVYGYXJYEHOXGAZ-UHFFFAOYSA-N
MW353.83 g/mol
LogP5.46
Rot. Bonds3

About 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol

3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol (PubChem CID 1191831) has the molecular formula C18H12ClN3OS and a molecular weight of 353.83 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
PubChem CID1191831
Molecular FormulaC18H12ClN3OS
Molecular Weight353.83 g/mol
Exact Mass353.04
IUPAC Name3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1
InChIInChI=1S/C18H12ClN3OS/c19-12-6-4-11(5-7-12)15-9-24-18-16(15)17(20-10-21-18)22-13-2-1-3-14(23)8-13/h1-10,23H,(H,20,21,22)
InChIKeyVYGYXJYEHOXGAZ-UHFFFAOYSA-N
XLogP5.46
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.83
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol (CID 1191831) is 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol is Oc1cccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is VYGYXJYEHOXGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS/c19-12-6-4-11(5-7-12)15-9-24-18-16(15)17(20-10-21-18)22-13-2-1-3-14(23)8-13/h1-10,23H,(H,20,21,22).
What are the key properties of 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol?
3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 353.83 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 1191831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).