4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid

C13H13ClN2O2S2 — CID 43514373

IUPAC4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCc2ccc(Cl)s2)n1
InChIInChI=1S/C13H13ClN2O2S2/c1-3-10-15-7(2)11(13(17)18)12(16-10)19-6-8-4-5-9(14)20-8/h4-5H,3,6H2,1-2H3,(H,17,18)
InChIKeyWTBUCRLSCSEFHK-UHFFFAOYSA-N
MW328.85 g/mol
LogP4.05
Rot. Bonds5

About 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid

4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid (PubChem CID 43514373) has the molecular formula C13H13ClN2O2S2 and a molecular weight of 328.85 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid
PubChem CID43514373
Molecular FormulaC13H13ClN2O2S2
Molecular Weight328.85 g/mol
Exact Mass328.01
IUPAC Name4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCc2ccc(Cl)s2)n1
InChIInChI=1S/C13H13ClN2O2S2/c1-3-10-15-7(2)11(13(17)18)12(16-10)19-6-8-4-5-9(14)20-8/h4-5H,3,6H2,1-2H3,(H,17,18)
InChIKeyWTBUCRLSCSEFHK-UHFFFAOYSA-N
XLogP4.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 54.05
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-ethyl-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid (CID 43514373) is 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid is CCc1nc(C)c(C(=O)O)c(SCc2ccc(Cl)s2)n1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is WTBUCRLSCSEFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S2/c1-3-10-15-7(2)11(13(17)18)12(16-10)19-6-8-4-5-9(14)20-8/h4-5H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid?
4-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-ethyl-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 328.85 g/mol, XLogP of 4.05, 5 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-ethyl-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).