4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile

C16H12ClN3O2S3 — CID 2820236

IUPAC4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1sc(C#N)c(C)c1-c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H12ClN3O2S3/c1-10-14(9-18)24-16(23-2)15(10)13-7-8-20(19-13)25(21,22)12-5-3-11(17)4-6-12/h3-8H,1-2H3
InChIKeyFWUVABQYDLSIOG-UHFFFAOYSA-N
MW409.95 g/mol
LogP4.40
Rot. Bonds4

About 4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile

4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile (PubChem CID 2820236) has the molecular formula C16H12ClN3O2S3 and a molecular weight of 409.95 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile
PubChem CID2820236
Molecular FormulaC16H12ClN3O2S3
Molecular Weight409.95 g/mol
Exact Mass408.98
IUPAC Name4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1sc(C#N)c(C)c1-c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H12ClN3O2S3/c1-10-14(9-18)24-16(23-2)15(10)13-7-8-20(19-13)25(21,22)12-5-3-11(17)4-6-12/h3-8H,1-2H3
InChIKeyFWUVABQYDLSIOG-UHFFFAOYSA-N
XLogP4.40
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.95
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile?
The IUPAC name of 4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile (CID 2820236) is 4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile?
The canonical SMILES for 4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile is CSc1sc(C#N)c(C)c1-c1ccn(S(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile?
The InChIKey is FWUVABQYDLSIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S3/c1-10-14(9-18)24-16(23-2)15(10)13-7-8-20(19-13)25(21,22)12-5-3-11(17)4-6-12/h3-8H,1-2H3.
What are the key properties of 4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile?
4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile has a molecular weight of 409.95 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 2820236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).