[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate

C25H24N2O5S2 — CID 55326010

IUPAC[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)CSc2ccccc2)cc1OC
InChIInChI=1S/C25H24N2O5S2/c1-30-21-11-10-17(13-22(21)31-2)20-14-19(23-9-6-12-33-23)26-27(20)24(28)15-32-25(29)16-34-18-7-4-3-5-8-18/h3-13,20H,14-16H2,1-2H3
InChIKeyHKJREDUMIGBMRC-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.78
Rot. Bonds9

About [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate

[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate (PubChem CID 55326010) has the molecular formula C25H24N2O5S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate
PubChem CID55326010
Molecular FormulaC25H24N2O5S2
Molecular Weight496.61 g/mol
Exact Mass496.11
IUPAC Name[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate
SMILESCOc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)CSc2ccccc2)cc1OC
InChIInChI=1S/C25H24N2O5S2/c1-30-21-11-10-17(13-22(21)31-2)20-14-19(23-9-6-12-33-23)26-27(20)24(28)15-32-25(29)16-34-18-7-4-3-5-8-18/h3-13,20H,14-16H2,1-2H3
InChIKeyHKJREDUMIGBMRC-UHFFFAOYSA-N
XLogP4.78
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate?
The IUPAC name of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate (CID 55326010) is [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate?
The canonical SMILES for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate is COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)CSc2ccccc2)cc1OC.
What is the InChIKey of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate?
The InChIKey is HKJREDUMIGBMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S2/c1-30-21-11-10-17(13-22(21)31-2)20-14-19(23-9-6-12-33-23)26-27(20)24(28)15-32-25(29)16-34-18-7-4-3-5-8-18/h3-13,20H,14-16H2,1-2H3.
What are the key properties of [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate?
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate has a molecular weight of 496.61 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 55326010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).