2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid

C9H4BrClN2O2S — CID 116862351

IUPAC2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(-c2cc(Br)cs2)n1
InChIInChI=1S/C9H4BrClN2O2S/c10-4-1-6(16-3-4)8-12-5(9(14)15)2-7(11)13-8/h1-3H,(H,14,15)
InChIKeyASZMQVLHUNXKMU-UHFFFAOYSA-N
MW319.57 g/mol
LogP3.32
Rot. Bonds2

About 2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid

2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid (PubChem CID 116862351) has the molecular formula C9H4BrClN2O2S and a molecular weight of 319.57 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid
PubChem CID116862351
Molecular FormulaC9H4BrClN2O2S
Molecular Weight319.57 g/mol
Exact Mass317.89
IUPAC Name2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(-c2cc(Br)cs2)n1
InChIInChI=1S/C9H4BrClN2O2S/c10-4-1-6(16-3-4)8-12-5(9(14)15)2-7(11)13-8/h1-3H,(H,14,15)
InChIKeyASZMQVLHUNXKMU-UHFFFAOYSA-N
XLogP3.32
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid (CID 116862351) is 2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid is O=C(O)c1cc(Cl)nc(-c2cc(Br)cs2)n1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid?
The InChIKey is ASZMQVLHUNXKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClN2O2S/c10-4-1-6(16-3-4)8-12-5(9(14)15)2-7(11)13-8/h1-3H,(H,14,15).
What are the key properties of 2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid?
2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid has a molecular weight of 319.57 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid is sourced from PubChem (CID 116862351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).