N-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C16H9ClFN3S — CID 72697323

IUPACN-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncnc3c2sc2ccccc23)cc1Cl
InChIInChI=1S/C16H9ClFN3S/c17-11-7-9(5-6-12(11)18)21-16-15-14(19-8-20-16)10-3-1-2-4-13(10)22-15/h1-8H,(H,19,20,21)
InChIKeyOQRKLXHPYDOJLH-UHFFFAOYSA-N
MW329.79 g/mol
LogP5.38
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 72697323) has the molecular formula C16H9ClFN3S and a molecular weight of 329.79 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID72697323
Molecular FormulaC16H9ClFN3S
Molecular Weight329.79 g/mol
Exact Mass329.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncnc3c2sc2ccccc23)cc1Cl
InChIInChI=1S/C16H9ClFN3S/c17-11-7-9(5-6-12(11)18)21-16-15-14(19-8-20-16)10-3-1-2-4-13(10)22-15/h1-8H,(H,19,20,21)
InChIKeyOQRKLXHPYDOJLH-UHFFFAOYSA-N
XLogP5.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.79
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 72697323) is N-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is Fc1ccc(Nc2ncnc3c2sc2ccccc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is OQRKLXHPYDOJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN3S/c17-11-7-9(5-6-12(11)18)21-16-15-14(19-8-20-16)10-3-1-2-4-13(10)22-15/h1-8H,(H,19,20,21).
What are the key properties of N-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 329.79 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 72697323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).