3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol

C17H10ClN3OS — CID 24855096

IUPAC3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(-c3ccnc(Cl)c3)c3sccc3n2)c1
InChIInChI=1S/C17H10ClN3OS/c18-14-9-10(4-6-19-14)15-16-13(5-7-23-16)20-17(21-15)11-2-1-3-12(22)8-11/h1-9,22H
InChIKeyAWYCULSCTAEGSR-UHFFFAOYSA-N
MW339.81 g/mol
LogP4.78
Rot. Bonds2

About 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol

3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 24855096) has the molecular formula C17H10ClN3OS and a molecular weight of 339.81 g/mol. Its IUPAC name is 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol
PubChem CID24855096
Molecular FormulaC17H10ClN3OS
Molecular Weight339.81 g/mol
Exact Mass339.02
IUPAC Name3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(-c3ccnc(Cl)c3)c3sccc3n2)c1
InChIInChI=1S/C17H10ClN3OS/c18-14-9-10(4-6-19-14)15-16-13(5-7-23-16)20-17(21-15)11-2-1-3-12(22)8-11/h1-9,22H
InChIKeyAWYCULSCTAEGSR-UHFFFAOYSA-N
XLogP4.78
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol (CID 24855096) is 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol is Oc1cccc(-c2nc(-c3ccnc(Cl)c3)c3sccc3n2)c1.
What is the InChIKey of 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is AWYCULSCTAEGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3OS/c18-14-9-10(4-6-19-14)15-16-13(5-7-23-16)20-17(21-15)11-2-1-3-12(22)8-11/h1-9,22H.
What are the key properties of 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol?
3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 339.81 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-4-pyridinyl)thieno[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 24855096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).