2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide

C12H6BrClF2N2O2S — CID 59686309

IUPAC2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Br)c(F)c3)nc(Cl)c2C1
InChIInChI=1S/C12H6BrClF2N2O2S/c13-10-7(15)1-5(2-8(10)16)12-17-9-4-21(19,20)3-6(9)11(14)18-12/h1-2H,3-4H2
InChIKeyJSNBBICXARYTJV-UHFFFAOYSA-N
MW395.61 g/mol
LogP3.27
Rot. Bonds1

About 2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide

2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide (PubChem CID 59686309) has the molecular formula C12H6BrClF2N2O2S and a molecular weight of 395.61 g/mol. Its IUPAC name is 2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide.

Molecular Properties

Compound Name2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
PubChem CID59686309
Molecular FormulaC12H6BrClF2N2O2S
Molecular Weight395.61 g/mol
Exact Mass393.90
IUPAC Name2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
SMILESO=S1(=O)Cc2nc(-c3cc(F)c(Br)c(F)c3)nc(Cl)c2C1
InChIInChI=1S/C12H6BrClF2N2O2S/c13-10-7(15)1-5(2-8(10)16)12-17-9-4-21(19,20)3-6(9)11(14)18-12/h1-2H,3-4H2
InChIKeyJSNBBICXARYTJV-UHFFFAOYSA-N
XLogP3.27
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The IUPAC name of 2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide (CID 59686309) is 2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide.
What is the SMILES notation for 2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The canonical SMILES for 2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide is O=S1(=O)Cc2nc(-c3cc(F)c(Br)c(F)c3)nc(Cl)c2C1.
What is the InChIKey of 2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
The InChIKey is JSNBBICXARYTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClF2N2O2S/c13-10-7(15)1-5(2-8(10)16)12-17-9-4-21(19,20)3-6(9)11(14)18-12/h1-2H,3-4H2.
What are the key properties of 2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide?
2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide has a molecular weight of 395.61 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-difluorophenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide is sourced from PubChem (CID 59686309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).