3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole

C15H14N2O2S3 — CID 1327702

IUPAC3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2cccs2)c(C)c1Sc1ccccc1
InChIInChI=1S/C15H14N2O2S3/c1-11-15(21-13-7-4-3-5-8-13)12(2)17(16-11)22(18,19)14-9-6-10-20-14/h3-10H,1-2H3
InChIKeyQCTLKSZRCWZXDS-UHFFFAOYSA-N
MW350.49 g/mol
LogP3.95
Rot. Bonds4

About 3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole

3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole (PubChem CID 1327702) has the molecular formula C15H14N2O2S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is 3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole
PubChem CID1327702
Molecular FormulaC15H14N2O2S3
Molecular Weight350.49 g/mol
Exact Mass350.02
IUPAC Name3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole
SMILESCc1nn(S(=O)(=O)c2cccs2)c(C)c1Sc1ccccc1
InChIInChI=1S/C15H14N2O2S3/c1-11-15(21-13-7-4-3-5-8-13)12(2)17(16-11)22(18,19)14-9-6-10-20-14/h3-10H,1-2H3
InChIKeyQCTLKSZRCWZXDS-UHFFFAOYSA-N
XLogP3.95
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole?
The IUPAC name of 3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole (CID 1327702) is 3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole.
What is the SMILES notation for 3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole?
The canonical SMILES for 3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole is Cc1nn(S(=O)(=O)c2cccs2)c(C)c1Sc1ccccc1.
What is the InChIKey of 3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole?
The InChIKey is QCTLKSZRCWZXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S3/c1-11-15(21-13-7-4-3-5-8-13)12(2)17(16-11)22(18,19)14-9-6-10-20-14/h3-10H,1-2H3.
What are the key properties of 3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole?
3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole has a molecular weight of 350.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-phenylsulfanyl-1-thiophen-2-ylsulfonylpyrazole is sourced from PubChem (CID 1327702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).