3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C28H29N3O3S2 — CID 58365509

IUPAC3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCS(=O)CCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C28H29N3O3S2/c1-28(2,3)26-23-24(29-30-26)27(32)31(20-11-9-18(10-12-20)19-13-15-35-17-19)25(23)21-7-5-6-8-22(21)34-14-16-36(4)33/h5-13,15,17,25H,14,16H2,1-4H3,(H,29,30)
InChIKeyKLNMVNYXFOBDEA-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.94
Rot. Bonds7

About 3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365509) has the molecular formula C28H29N3O3S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365509
Molecular FormulaC28H29N3O3S2
Molecular Weight519.69 g/mol
Exact Mass519.17
IUPAC Name3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCS(=O)CCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C28H29N3O3S2/c1-28(2,3)26-23-24(29-30-26)27(32)31(20-11-9-18(10-12-20)19-13-15-35-17-19)25(23)21-7-5-6-8-22(21)34-14-16-36(4)33/h5-13,15,17,25H,14,16H2,1-4H3,(H,29,30)
InChIKeyKLNMVNYXFOBDEA-UHFFFAOYSA-N
XLogP5.94
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365509) is 3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CS(=O)CCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is KLNMVNYXFOBDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S2/c1-28(2,3)26-23-24(29-30-26)27(32)31(20-11-9-18(10-12-20)19-13-15-35-17-19)25(23)21-7-5-6-8-22(21)34-14-16-36(4)33/h5-13,15,17,25H,14,16H2,1-4H3,(H,29,30).
What are the key properties of 3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 519.69 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).