5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole

C26H22N2O4S3 — CID 156769790

IUPAC5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2-c2cc3ccccc3s2)cc1
InChIInChI=1S/C26H22N2O4S3/c1-17-8-12-21(13-9-17)34(29,30)26-19(3)27-28(35(31,32)22-14-10-18(2)11-15-22)25(26)24-16-20-6-4-5-7-23(20)33-24/h4-16H,1-3H3
InChIKeyKOMVWTHTUANFKK-UHFFFAOYSA-N
MW522.67 g/mol
LogP5.76
Rot. Bonds5

About 5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole

5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole (PubChem CID 156769790) has the molecular formula C26H22N2O4S3 and a molecular weight of 522.67 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole
PubChem CID156769790
Molecular FormulaC26H22N2O4S3
Molecular Weight522.67 g/mol
Exact Mass522.07
IUPAC Name5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole
SMILESCc1ccc(S(=O)(=O)c2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2-c2cc3ccccc3s2)cc1
InChIInChI=1S/C26H22N2O4S3/c1-17-8-12-21(13-9-17)34(29,30)26-19(3)27-28(35(31,32)22-14-10-18(2)11-15-22)25(26)24-16-20-6-4-5-7-23(20)33-24/h4-16H,1-3H3
InChIKeyKOMVWTHTUANFKK-UHFFFAOYSA-N
XLogP5.76
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-1,4-bis-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrazole
CID 156769792
1,4-bis[(4-fluorophenyl)sulfonyl]-3-methyl-5-phenylpyrazole
CID 163303734
1-(4-methoxyphenyl)sulfonyl-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrazole
CID 175729102
1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrazole
CID 175728995
N-(1-benzothiophen-2-yl)-N,4-dimethylbenzenesulfonamide
CID 166448666
4-methyl-3,5-bis(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrazole
CID 19588047
1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole
CID 86233643
3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 67070517
2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
1-(4-methylphenyl)sulfonylquinolin-2-one
CID 11652332

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole?
The IUPAC name of 5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole (CID 156769790) is 5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole is Cc1ccc(S(=O)(=O)c2c(C)nn(S(=O)(=O)c3ccc(C)cc3)c2-c2cc3ccccc3s2)cc1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole?
The InChIKey is KOMVWTHTUANFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S3/c1-17-8-12-21(13-9-17)34(29,30)26-19(3)27-28(35(31,32)22-14-10-18(2)11-15-22)25(26)24-16-20-6-4-5-7-23(20)33-24/h4-16H,1-3H3.
What are the key properties of 5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole?
5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole has a molecular weight of 522.67 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-3-methyl-1,4-bis-(4-methylphenyl)sulfonylpyrazole is sourced from PubChem (CID 156769790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).