5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile

C24H18ClN3O2S4 — CID 2821180

IUPAC5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C24H18ClN3O2S4/c1-31-23-19(15-26)21(16-5-3-2-4-6-16)22(33-23)20-11-12-27-24(28-20)32-13-14-34(29,30)18-9-7-17(25)8-10-18/h2-12H,13-14H2,1H3
InChIKeyRTQKIEYTYWRVGI-UHFFFAOYSA-N
MW544.15 g/mol
LogP6.69
Rot. Bonds8

About 5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile

5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile (PubChem CID 2821180) has the molecular formula C24H18ClN3O2S4 and a molecular weight of 544.15 g/mol. Its IUPAC name is 5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile
PubChem CID2821180
Molecular FormulaC24H18ClN3O2S4
Molecular Weight544.15 g/mol
Exact Mass543.00
IUPAC Name5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C24H18ClN3O2S4/c1-31-23-19(15-26)21(16-5-3-2-4-6-16)22(33-23)20-11-12-27-24(28-20)32-13-14-34(29,30)18-9-7-17(25)8-10-18/h2-12H,13-14H2,1H3
InChIKeyRTQKIEYTYWRVGI-UHFFFAOYSA-N
XLogP6.69
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.15
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile (CID 2821180) is 5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile is CSc1sc(-c2ccnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2)c(-c2ccccc2)c1C#N.
What is the InChIKey of 5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile?
The InChIKey is RTQKIEYTYWRVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2S4/c1-31-23-19(15-26)21(16-5-3-2-4-6-16)22(33-23)20-11-12-27-24(28-20)32-13-14-34(29,30)18-9-7-17(25)8-10-18/h2-12H,13-14H2,1H3.
What are the key properties of 5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile?
5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile has a molecular weight of 544.15 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 2821180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).