3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid

C12H12N2O2S2 — CID 63641395

IUPAC3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1cc(C)nc(SCc2ccsc2C(=O)O)n1
InChIInChI=1S/C12H12N2O2S2/c1-7-5-8(2)14-12(13-7)18-6-9-3-4-17-10(9)11(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyPAQBSQFPKFYFGA-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.15
Rot. Bonds4

About 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid

3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 63641395) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID63641395
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCc1cc(C)nc(SCc2ccsc2C(=O)O)n1
InChIInChI=1S/C12H12N2O2S2/c1-7-5-8(2)14-12(13-7)18-6-9-3-4-17-10(9)11(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyPAQBSQFPKFYFGA-UHFFFAOYSA-N
XLogP3.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid (CID 63641395) is 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid is Cc1cc(C)nc(SCc2ccsc2C(=O)O)n1.
What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is PAQBSQFPKFYFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-7-5-8(2)14-12(13-7)18-6-9-3-4-17-10(9)11(15)16/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63641395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).