2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine

C12H4BrClF2N2S — CID 11574087

IUPAC2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine
SMILESFc1cc(-c2nc(Cl)c3sccc3n2)cc(F)c1Br
InChIInChI=1S/C12H4BrClF2N2S/c13-9-6(15)3-5(4-7(9)16)12-17-8-1-2-19-10(8)11(14)18-12/h1-4H
InChIKeyMCXHOAMKVSHBBS-UHFFFAOYSA-N
MW361.60 g/mol
LogP5.05
Rot. Bonds1

About 2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine

2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine (PubChem CID 11574087) has the molecular formula C12H4BrClF2N2S and a molecular weight of 361.60 g/mol. Its IUPAC name is 2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine
PubChem CID11574087
Molecular FormulaC12H4BrClF2N2S
Molecular Weight361.60 g/mol
Exact Mass359.89
IUPAC Name2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine
SMILESFc1cc(-c2nc(Cl)c3sccc3n2)cc(F)c1Br
InChIInChI=1S/C12H4BrClF2N2S/c13-9-6(15)3-5(4-7(9)16)12-17-8-1-2-19-10(8)11(14)18-12/h1-4H
InChIKeyMCXHOAMKVSHBBS-UHFFFAOYSA-N
XLogP5.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.60
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine?
The IUPAC name of 2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine (CID 11574087) is 2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine is Fc1cc(-c2nc(Cl)c3sccc3n2)cc(F)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine?
The InChIKey is MCXHOAMKVSHBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrClF2N2S/c13-9-6(15)3-5(4-7(9)16)12-17-8-1-2-19-10(8)11(14)18-12/h1-4H.
What are the key properties of 2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine?
2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine has a molecular weight of 361.60 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-difluorophenyl)-4-chlorothieno[3,2-d]pyrimidine is sourced from PubChem (CID 11574087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).