2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone

C26H26N4OS — CID 90502396

IUPAC2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)CSCc2ccccc2)C3)cc1C
InChIInChI=1S/C26H26N4OS/c1-19-10-11-22(14-20(19)2)30-26(28-12-6-7-13-28)23-15-29(16-24(23)27-30)25(31)18-32-17-21-8-4-3-5-9-21/h3-14H,15-18H2,1-2H3
InChIKeyVRDZCOPGCCQCNW-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.06
Rot. Bonds6

About 2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone

2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone (PubChem CID 90502396) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
PubChem CID90502396
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)CSCc2ccccc2)C3)cc1C
InChIInChI=1S/C26H26N4OS/c1-19-10-11-22(14-20(19)2)30-26(28-12-6-7-13-28)23-15-29(16-24(23)27-30)25(31)18-32-17-21-8-4-3-5-9-21/h3-14H,15-18H2,1-2H3
InChIKeyVRDZCOPGCCQCNW-UHFFFAOYSA-N
XLogP5.06
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone (CID 90502396) is 2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone is Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)CSCc2ccccc2)C3)cc1C.
What is the InChIKey of 2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
The InChIKey is VRDZCOPGCCQCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-19-10-11-22(14-20(19)2)30-26(28-12-6-7-13-28)23-15-29(16-24(23)27-30)25(31)18-32-17-21-8-4-3-5-9-21/h3-14H,15-18H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone has a molecular weight of 442.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone is sourced from PubChem (CID 90502396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).