7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine

C10H9ClFN3OS — CID 169315631

IUPAC7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine
SMILESCCSc1nc(OC)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C10H9ClFN3OS/c1-3-17-10-14-7-5(9(15-10)16-2)4-13-8(11)6(7)12/h4H,3H2,1-2H3
InChIKeyWKLHGVPKNUFPJJ-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.94
Rot. Bonds3

About 7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine

7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine (PubChem CID 169315631) has the molecular formula C10H9ClFN3OS and a molecular weight of 273.72 g/mol. Its IUPAC name is 7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine
PubChem CID169315631
Molecular FormulaC10H9ClFN3OS
Molecular Weight273.72 g/mol
Exact Mass273.01
IUPAC Name7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine
SMILESCCSc1nc(OC)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C10H9ClFN3OS/c1-3-17-10-14-7-5(9(15-10)16-2)4-13-8(11)6(7)12/h4H,3H2,1-2H3
InChIKeyWKLHGVPKNUFPJJ-UHFFFAOYSA-N
XLogP2.94
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.94
H-Bond Donors ≤ 50
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 7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine (CID 169315631) is 7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine is CCSc1nc(OC)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine?
The InChIKey is WKLHGVPKNUFPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3OS/c1-3-17-10-14-7-5(9(15-10)16-2)4-13-8(11)6(7)12/h4H,3H2,1-2H3.
What are the key properties of 7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine?
7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine has a molecular weight of 273.72 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-ethylsulfanyl-8-fluoro-4-methoxypyrido[4,3-d]pyrimidine is sourced from PubChem (CID 169315631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).