4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid

C11H9ClN2O2S2 — CID 80664110

IUPAC4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCc1cc(Cl)nc(CSc2csc(C(=O)O)c2)n1
InChIInChI=1S/C11H9ClN2O2S2/c1-6-2-9(12)14-10(13-6)5-17-7-3-8(11(15)16)18-4-7/h2-4H,5H2,1H3,(H,15,16)
InChIKeyTXLLJKLFQWDKTR-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.49
Rot. Bonds4

About 4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid

4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 80664110) has the molecular formula C11H9ClN2O2S2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID80664110
Molecular FormulaC11H9ClN2O2S2
Molecular Weight300.79 g/mol
Exact Mass299.98
IUPAC Name4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCc1cc(Cl)nc(CSc2csc(C(=O)O)c2)n1
InChIInChI=1S/C11H9ClN2O2S2/c1-6-2-9(12)14-10(13-6)5-17-7-3-8(11(15)16)18-4-7/h2-4H,5H2,1H3,(H,15,16)
InChIKeyTXLLJKLFQWDKTR-UHFFFAOYSA-N
XLogP3.49
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid (CID 80664110) is 4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid is Cc1cc(Cl)nc(CSc2csc(C(=O)O)c2)n1.
What is the InChIKey of 4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is TXLLJKLFQWDKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S2/c1-6-2-9(12)14-10(13-6)5-17-7-3-8(11(15)16)18-4-7/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 300.79 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80664110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).