4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine

C12H5BrCl2N2S — CID 86625387

IUPAC4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine
SMILESClc1ncc(Cl)c(-c2cc3ccc(Br)cc3s2)n1
InChIInChI=1S/C12H5BrCl2N2S/c13-7-2-1-6-3-10(18-9(6)4-7)11-8(14)5-16-12(15)17-11/h1-5H
InChIKeyZELCMVLXDKQJJM-UHFFFAOYSA-N
MW360.06 g/mol
LogP5.43
Rot. Bonds1

About 4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine

4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine (PubChem CID 86625387) has the molecular formula C12H5BrCl2N2S and a molecular weight of 360.06 g/mol. Its IUPAC name is 4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine.

Molecular Properties

Compound Name4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine
PubChem CID86625387
Molecular FormulaC12H5BrCl2N2S
Molecular Weight360.06 g/mol
Exact Mass357.87
IUPAC Name4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine
SMILESClc1ncc(Cl)c(-c2cc3ccc(Br)cc3s2)n1
InChIInChI=1S/C12H5BrCl2N2S/c13-7-2-1-6-3-10(18-9(6)4-7)11-8(14)5-16-12(15)17-11/h1-5H
InChIKeyZELCMVLXDKQJJM-UHFFFAOYSA-N
XLogP5.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.06
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine?
The IUPAC name of 4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine (CID 86625387) is 4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine.
What is the SMILES notation for 4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine?
The canonical SMILES for 4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine is Clc1ncc(Cl)c(-c2cc3ccc(Br)cc3s2)n1.
What is the InChIKey of 4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine?
The InChIKey is ZELCMVLXDKQJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrCl2N2S/c13-7-2-1-6-3-10(18-9(6)4-7)11-8(14)5-16-12(15)17-11/h1-5H.
What are the key properties of 4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine?
4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine has a molecular weight of 360.06 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1-benzothiophen-2-yl)-2,5-dichloropyrimidine is sourced from PubChem (CID 86625387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).