4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine

C13H6Cl4N2OS — CID 63480590

IUPAC4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine
SMILESClc1cc(Cl)c(OCc2nc(Cl)c3ccsc3n2)cc1Cl
InChIInChI=1S/C13H6Cl4N2OS/c14-7-3-9(16)10(4-8(7)15)20-5-11-18-12(17)6-1-2-21-13(6)19-11/h1-4H,5H2
InChIKeyFHOMWYOMCMNMJJ-UHFFFAOYSA-N
MW380.08 g/mol
LogP5.88
Rot. Bonds3

About 4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine

4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine (PubChem CID 63480590) has the molecular formula C13H6Cl4N2OS and a molecular weight of 380.08 g/mol. Its IUPAC name is 4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine
PubChem CID63480590
Molecular FormulaC13H6Cl4N2OS
Molecular Weight380.08 g/mol
Exact Mass377.90
IUPAC Name4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine
SMILESClc1cc(Cl)c(OCc2nc(Cl)c3ccsc3n2)cc1Cl
InChIInChI=1S/C13H6Cl4N2OS/c14-7-3-9(16)10(4-8(7)15)20-5-11-18-12(17)6-1-2-21-13(6)19-11/h1-4H,5H2
InChIKeyFHOMWYOMCMNMJJ-UHFFFAOYSA-N
XLogP5.88
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.08
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine (CID 63480590) is 4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine is Clc1cc(Cl)c(OCc2nc(Cl)c3ccsc3n2)cc1Cl.
What is the InChIKey of 4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine?
The InChIKey is FHOMWYOMCMNMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4N2OS/c14-7-3-9(16)10(4-8(7)15)20-5-11-18-12(17)6-1-2-21-13(6)19-11/h1-4H,5H2.
What are the key properties of 4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine?
4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine has a molecular weight of 380.08 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,4,5-trichlorophenoxy)methyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 63480590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).