4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

C12H11ClN2O2S2 — CID 43514246

IUPAC4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2ccc(Cl)s2)n1
InChIInChI=1S/C12H11ClN2O2S2/c1-6-10(12(16)17)11(15-7(2)14-6)18-5-8-3-4-9(13)19-8/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyKIXWLTKEEYRNJV-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.80
Rot. Bonds4

About 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 43514246) has the molecular formula C12H11ClN2O2S2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID43514246
Molecular FormulaC12H11ClN2O2S2
Molecular Weight314.82 g/mol
Exact Mass314.00
IUPAC Name4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2ccc(Cl)s2)n1
InChIInChI=1S/C12H11ClN2O2S2/c1-6-10(12(16)17)11(15-7(2)14-6)18-5-8-3-4-9(13)19-8/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyKIXWLTKEEYRNJV-UHFFFAOYSA-N
XLogP3.80
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (CID 43514246) is 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCc2ccc(Cl)s2)n1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is KIXWLTKEEYRNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S2/c1-6-10(12(16)17)11(15-7(2)14-6)18-5-8-3-4-9(13)19-8/h3-4H,5H2,1-2H3,(H,16,17).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 314.82 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).