4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine

C13H6Cl4N2OS — CID 134136366

IUPAC4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine
SMILESClc1ccc(Oc2nc(C(Cl)(Cl)Cl)nc3ccsc23)cc1
InChIInChI=1S/C13H6Cl4N2OS/c14-7-1-3-8(4-2-7)20-11-10-9(5-6-21-10)18-12(19-11)13(15,16)17/h1-6H
InChIKeyMNVLOXNTGCHDBG-UHFFFAOYSA-N
MW380.08 g/mol
LogP5.96
Rot. Bonds2

About 4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine

4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine (PubChem CID 134136366) has the molecular formula C13H6Cl4N2OS and a molecular weight of 380.08 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine
PubChem CID134136366
Molecular FormulaC13H6Cl4N2OS
Molecular Weight380.08 g/mol
Exact Mass377.90
IUPAC Name4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine
SMILESClc1ccc(Oc2nc(C(Cl)(Cl)Cl)nc3ccsc23)cc1
InChIInChI=1S/C13H6Cl4N2OS/c14-7-1-3-8(4-2-7)20-11-10-9(5-6-21-10)18-12(19-11)13(15,16)17/h1-6H
InChIKeyMNVLOXNTGCHDBG-UHFFFAOYSA-N
XLogP5.96
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.08
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine (CID 134136366) is 4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine is Clc1ccc(Oc2nc(C(Cl)(Cl)Cl)nc3ccsc23)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine?
The InChIKey is MNVLOXNTGCHDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4N2OS/c14-7-1-3-8(4-2-7)20-11-10-9(5-6-21-10)18-12(19-11)13(15,16)17/h1-6H.
What are the key properties of 4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine?
4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine has a molecular weight of 380.08 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-2-(trichloromethyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 134136366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).