2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide

C21H21N5OS2 — CID 20920656

IUPAC2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
SMILESCc1nnc(SCC(=O)NCCc2cccs2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C21H21N5OS2/c1-14-19-15(2)26(16-7-4-3-5-8-16)25-20(19)21(24-23-14)29-13-18(27)22-11-10-17-9-6-12-28-17/h3-9,12H,10-11,13H2,1-2H3,(H,22,27)
InChIKeyBPTZGPVOIIPPKV-UHFFFAOYSA-N
MW423.57 g/mol
LogP3.94
Rot. Bonds7

About 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide

2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 20920656) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID20920656
Molecular FormulaC21H21N5OS2
Molecular Weight423.57 g/mol
Exact Mass423.12
IUPAC Name2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
SMILESCc1nnc(SCC(=O)NCCc2cccs2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C21H21N5OS2/c1-14-19-15(2)26(16-7-4-3-5-8-16)25-20(19)21(24-23-14)29-13-18(27)22-11-10-17-9-6-12-28-17/h3-9,12H,10-11,13H2,1-2H3,(H,22,27)
InChIKeyBPTZGPVOIIPPKV-UHFFFAOYSA-N
XLogP3.94
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 20920644
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 20920655
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-phenylpropyl)acetamide
CID 20920643
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 20920654
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 20920642
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 20920660
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-piperidin-1-ylethanone
CID 20920670
2-(2-methylquinazolin-4-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 7627761
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 20919610
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 20920664
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 20920252
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7593711

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide (CID 20920656) is 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide is Cc1nnc(SCC(=O)NCCc2cccs2)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is BPTZGPVOIIPPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c1-14-19-15(2)26(16-7-4-3-5-8-16)25-20(19)21(24-23-14)29-13-18(27)22-11-10-17-9-6-12-28-17/h3-9,12H,10-11,13H2,1-2H3,(H,22,27).
What are the key properties of 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide?
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 423.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 20920656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).