5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine

C17H12ClF5N2S2 — CID 162243718

IUPAC5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine
SMILESCC(Cc1ncnc2scc(Cl)c12)c1ccc(SC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H12ClF5N2S2/c1-9(6-13-14-12(18)7-26-15(14)25-8-24-13)10-2-4-11(5-3-10)27-17(22,23)16(19,20)21/h2-5,7-9H,6H2,1H3
InChIKeyZXAWEOGPWUWKAE-UHFFFAOYSA-N
MW438.87 g/mol
LogP6.94
Rot. Bonds5

About 5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine

5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine (PubChem CID 162243718) has the molecular formula C17H12ClF5N2S2 and a molecular weight of 438.87 g/mol. Its IUPAC name is 5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine
PubChem CID162243718
Molecular FormulaC17H12ClF5N2S2
Molecular Weight438.87 g/mol
Exact Mass438.01
IUPAC Name5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine
SMILESCC(Cc1ncnc2scc(Cl)c12)c1ccc(SC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H12ClF5N2S2/c1-9(6-13-14-12(18)7-26-15(14)25-8-24-13)10-2-4-11(5-3-10)27-17(22,23)16(19,20)21/h2-5,7-9H,6H2,1H3
InChIKeyZXAWEOGPWUWKAE-UHFFFAOYSA-N
XLogP6.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine (CID 162243718) is 5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine is CC(Cc1ncnc2scc(Cl)c12)c1ccc(SC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine?
The InChIKey is ZXAWEOGPWUWKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF5N2S2/c1-9(6-13-14-12(18)7-26-15(14)25-8-24-13)10-2-4-11(5-3-10)27-17(22,23)16(19,20)21/h2-5,7-9H,6H2,1H3.
What are the key properties of 5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine?
5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine has a molecular weight of 438.87 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]propyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 162243718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).