(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone

C16H14N2OS2 — CID 2136447

IUPAC(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone
SMILESCc1nn(C(=O)c2cccs2)c(C)c1Sc1ccccc1
InChIInChI=1S/C16H14N2OS2/c1-11-15(21-13-7-4-3-5-8-13)12(2)18(17-11)16(19)14-9-6-10-20-14/h3-10H,1-2H3
InChIKeyJILDLSUNHLCSSY-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.40
Rot. Bonds3

About (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone

(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone (PubChem CID 2136447) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone
PubChem CID2136447
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone
SMILESCc1nn(C(=O)c2cccs2)c(C)c1Sc1ccccc1
InChIInChI=1S/C16H14N2OS2/c1-11-15(21-13-7-4-3-5-8-13)12(2)18(17-11)16(19)14-9-6-10-20-14/h3-10H,1-2H3
InChIKeyJILDLSUNHLCSSY-UHFFFAOYSA-N
XLogP4.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone?
The IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone (CID 2136447) is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone is Cc1nn(C(=O)c2cccs2)c(C)c1Sc1ccccc1.
What is the InChIKey of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone?
The InChIKey is JILDLSUNHLCSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-11-15(21-13-7-4-3-5-8-13)12(2)18(17-11)16(19)14-9-6-10-20-14/h3-10H,1-2H3.
What are the key properties of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone?
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone has a molecular weight of 314.44 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 2136447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).