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

C14H12BrClN2O2S — CID 83192450

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESCOc1cc(Br)c(-c2nc(Cl)c3c(n2)CSC3)cc1OC
InChIInChI=1S/C14H12BrClN2O2S/c1-19-11-3-7(9(15)4-12(11)20-2)14-17-10-6-21-5-8(10)13(16)18-14/h3-4H,5-6H2,1-2H3
InChIKeyDFKMGQMLKZGANH-UHFFFAOYSA-N
MW387.69 g/mol
LogP4.32
Rot. Bonds3

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

2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine (PubChem CID 83192450) has the molecular formula C14H12BrClN2O2S and a molecular weight of 387.69 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine
PubChem CID83192450
Molecular FormulaC14H12BrClN2O2S
Molecular Weight387.69 g/mol
Exact Mass385.95
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESCOc1cc(Br)c(-c2nc(Cl)c3c(n2)CSC3)cc1OC
InChIInChI=1S/C14H12BrClN2O2S/c1-19-11-3-7(9(15)4-12(11)20-2)14-17-10-6-21-5-8(10)13(16)18-14/h3-4H,5-6H2,1-2H3
InChIKeyDFKMGQMLKZGANH-UHFFFAOYSA-N
XLogP4.32
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.69
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine (CID 83192450) is 2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine is COc1cc(Br)c(-c2nc(Cl)c3c(n2)CSC3)cc1OC.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine?
The InChIKey is DFKMGQMLKZGANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2S/c1-19-11-3-7(9(15)4-12(11)20-2)14-17-10-6-21-5-8(10)13(16)18-14/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine?
2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine has a molecular weight of 387.69 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-4-chloro-5,7-dihydrothieno[3,4-d]pyrimidine is sourced from PubChem (CID 83192450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).