(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate

C21H16N2O2S2 — CID 1178240

IUPAC(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1Sc1ccccc1
InChIInChI=1S/C21H16N2O2S2/c1-15-19(27-17-11-6-3-7-12-17)20(25-21(24)18-13-8-14-26-18)23(22-15)16-9-4-2-5-10-16/h2-14H,1H3
InChIKeyCHMGYTWNYKVNOS-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.61
Rot. Bonds5

About (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate

(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate (PubChem CID 1178240) has the molecular formula C21H16N2O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate
PubChem CID1178240
Molecular FormulaC21H16N2O2S2
Molecular Weight392.51 g/mol
Exact Mass392.07
IUPAC Name(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1Sc1ccccc1
InChIInChI=1S/C21H16N2O2S2/c1-15-19(27-17-11-6-3-7-12-17)20(25-21(24)18-13-8-14-26-18)23(22-15)16-9-4-2-5-10-16/h2-14H,1H3
InChIKeyCHMGYTWNYKVNOS-UHFFFAOYSA-N
XLogP5.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate?
The IUPAC name of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate (CID 1178240) is (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate.
What is the SMILES notation for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate?
The canonical SMILES for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate is Cc1nn(-c2ccccc2)c(OC(=O)c2cccs2)c1Sc1ccccc1.
What is the InChIKey of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate?
The InChIKey is CHMGYTWNYKVNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S2/c1-15-19(27-17-11-6-3-7-12-17)20(25-21(24)18-13-8-14-26-18)23(22-15)16-9-4-2-5-10-16/h2-14H,1H3.
What are the key properties of (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate?
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate has a molecular weight of 392.51 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) thiophene-2-carboxylate is sourced from PubChem (CID 1178240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).