4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine

C14H13BrN4O2S3 — CID 2820483

IUPAC4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(-c2ccc(S(=O)(=O)n3nc(C)c(Br)c3C)s2)n1
InChIInChI=1S/C14H13BrN4O2S3/c1-8-13(15)9(2)19(18-8)24(20,21)12-5-4-11(23-12)10-6-7-16-14(17-10)22-3/h4-7H,1-3H3
InChIKeyRGKIPPTUVGBBQM-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.74
Rot. Bonds4

About 4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine

4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine (PubChem CID 2820483) has the molecular formula C14H13BrN4O2S3 and a molecular weight of 445.39 g/mol. Its IUPAC name is 4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine
PubChem CID2820483
Molecular FormulaC14H13BrN4O2S3
Molecular Weight445.39 g/mol
Exact Mass443.94
IUPAC Name4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(-c2ccc(S(=O)(=O)n3nc(C)c(Br)c3C)s2)n1
InChIInChI=1S/C14H13BrN4O2S3/c1-8-13(15)9(2)19(18-8)24(20,21)12-5-4-11(23-12)10-6-7-16-14(17-10)22-3/h4-7H,1-3H3
InChIKeyRGKIPPTUVGBBQM-UHFFFAOYSA-N
XLogP3.74
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine (CID 2820483) is 4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine is CSc1nccc(-c2ccc(S(=O)(=O)n3nc(C)c(Br)c3C)s2)n1.
What is the InChIKey of 4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine?
The InChIKey is RGKIPPTUVGBBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2S3/c1-8-13(15)9(2)19(18-8)24(20,21)12-5-4-11(23-12)10-6-7-16-14(17-10)22-3/h4-7H,1-3H3.
What are the key properties of 4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine?
4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine has a molecular weight of 445.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 2820483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).