4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol

C25H16FN3S — CID 134188548

IUPAC4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol
SMILESFc1ccccc1-c1cc(-c2cncc(-c3ccc(S)cc3)c2)c2cccnc2n1
InChIInChI=1S/C25H16FN3S/c26-23-6-2-1-4-21(23)24-13-22(20-5-3-11-28-25(20)29-24)18-12-17(14-27-15-18)16-7-9-19(30)10-8-16/h1-15,30H
InChIKeyDZHFKYDEKPLWHE-UHFFFAOYSA-N
MW409.49 g/mol
LogP6.45
Rot. Bonds3

About 4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol

4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol (PubChem CID 134188548) has the molecular formula C25H16FN3S and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol.

Molecular Properties

Compound Name4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol
PubChem CID134188548
Molecular FormulaC25H16FN3S
Molecular Weight409.49 g/mol
Exact Mass409.10
IUPAC Name4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol
SMILESFc1ccccc1-c1cc(-c2cncc(-c3ccc(S)cc3)c2)c2cccnc2n1
InChIInChI=1S/C25H16FN3S/c26-23-6-2-1-4-21(23)24-13-22(20-5-3-11-28-25(20)29-24)18-12-17(14-27-15-18)16-7-9-19(30)10-8-16/h1-15,30H
InChIKeyDZHFKYDEKPLWHE-UHFFFAOYSA-N
XLogP6.45
TPSA38.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol?
The IUPAC name of 4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol (CID 134188548) is 4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol.
What is the SMILES notation for 4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol?
The canonical SMILES for 4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol is Fc1ccccc1-c1cc(-c2cncc(-c3ccc(S)cc3)c2)c2cccnc2n1.
What is the InChIKey of 4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol?
The InChIKey is DZHFKYDEKPLWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3S/c26-23-6-2-1-4-21(23)24-13-22(20-5-3-11-28-25(20)29-24)18-12-17(14-27-15-18)16-7-9-19(30)10-8-16/h1-15,30H.
What are the key properties of 4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol?
4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol has a molecular weight of 409.49 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol is sourced from PubChem (CID 134188548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).