6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid

C10H8N2O2S2 — CID 116862441

IUPAC6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)nc(-c2cccs2)n1
InChIInChI=1S/C10H8N2O2S2/c1-15-8-5-6(10(13)14)11-9(12-8)7-3-2-4-16-7/h2-5H,1H3,(H,13,14)
InChIKeyRDGAKAPDQYZBMN-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.63
Rot. Bonds3

About 6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid

6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid (PubChem CID 116862441) has the molecular formula C10H8N2O2S2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid
PubChem CID116862441
Molecular FormulaC10H8N2O2S2
Molecular Weight252.32 g/mol
Exact Mass252.00
IUPAC Name6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid
SMILESCSc1cc(C(=O)O)nc(-c2cccs2)n1
InChIInChI=1S/C10H8N2O2S2/c1-15-8-5-6(10(13)14)11-9(12-8)7-3-2-4-16-7/h2-5H,1H3,(H,13,14)
InChIKeyRDGAKAPDQYZBMN-UHFFFAOYSA-N
XLogP2.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid (CID 116862441) is 6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid is CSc1cc(C(=O)O)nc(-c2cccs2)n1.
What is the InChIKey of 6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is RDGAKAPDQYZBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S2/c1-15-8-5-6(10(13)14)11-9(12-8)7-3-2-4-16-7/h2-5H,1H3,(H,13,14).
What are the key properties of 6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid?
6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 252.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-thiophen-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 116862441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).