4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine

C20H11ClFN3OS — CID 123701564

IUPAC4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine
SMILESFc1cc(C2=NC2)ccc1Oc1nc(-c2cccc(Cl)c2)nc2ccsc12
InChIInChI=1S/C20H11ClFN3OS/c21-13-3-1-2-12(8-13)19-24-15-6-7-27-18(15)20(25-19)26-17-5-4-11(9-14(17)22)16-10-23-16/h1-9H,10H2
InChIKeyKENICZBYAVKVQT-UHFFFAOYSA-N
MW395.85 g/mol
LogP5.75
Rot. Bonds4

About 4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine

4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine (PubChem CID 123701564) has the molecular formula C20H11ClFN3OS and a molecular weight of 395.85 g/mol. Its IUPAC name is 4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine
PubChem CID123701564
Molecular FormulaC20H11ClFN3OS
Molecular Weight395.85 g/mol
Exact Mass395.03
IUPAC Name4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine
SMILESFc1cc(C2=NC2)ccc1Oc1nc(-c2cccc(Cl)c2)nc2ccsc12
InChIInChI=1S/C20H11ClFN3OS/c21-13-3-1-2-12(8-13)19-24-15-6-7-27-18(15)20(25-19)26-17-5-4-11(9-14(17)22)16-10-23-16/h1-9H,10H2
InChIKeyKENICZBYAVKVQT-UHFFFAOYSA-N
XLogP5.75
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.85
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine (CID 123701564) is 4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine is Fc1cc(C2=NC2)ccc1Oc1nc(-c2cccc(Cl)c2)nc2ccsc12.
What is the InChIKey of 4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine?
The InChIKey is KENICZBYAVKVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClFN3OS/c21-13-3-1-2-12(8-13)19-24-15-6-7-27-18(15)20(25-19)26-17-5-4-11(9-14(17)22)16-10-23-16/h1-9H,10H2.
What are the key properties of 4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine?
4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine has a molecular weight of 395.85 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2H-azirin-3-yl)-2-fluorophenoxy]-2-(3-chlorophenyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 123701564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).