2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C20H23N5O4S2 — CID 75118703

IUPAC2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(C2CC3C(=O)NN=C(SCC(=O)NCc4cccs4)N3N2)cc1OC
InChIInChI=1S/C20H23N5O4S2/c1-28-16-6-5-12(8-17(16)29-2)14-9-15-19(27)22-23-20(25(15)24-14)31-11-18(26)21-10-13-4-3-7-30-13/h3-8,14-15,24H,9-11H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyICKJJMUHEQZJNE-UHFFFAOYSA-N
MW461.57 g/mol
LogP1.84
Rot. Bonds7

About 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 75118703) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID75118703
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOc1ccc(C2CC3C(=O)NN=C(SCC(=O)NCc4cccs4)N3N2)cc1OC
InChIInChI=1S/C20H23N5O4S2/c1-28-16-6-5-12(8-17(16)29-2)14-9-15-19(27)22-23-20(25(15)24-14)31-11-18(26)21-10-13-4-3-7-30-13/h3-8,14-15,24H,9-11H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyICKJJMUHEQZJNE-UHFFFAOYSA-N
XLogP1.84
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 74526403
N-(2,4-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 74526608
2-(3,4-dimethoxyphenyl)-7-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 75118747
2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 134001147
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3708224
2-[6-(3,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 19055525
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 78765703
2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 136617180
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 7515667
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 46358739
3-[(3,4-dimethoxyphenyl)methylamino]-N-(thiophen-2-ylmethyl)propanamide
CID 50969709
N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 90613580

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 75118703) is 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is COc1ccc(C2CC3C(=O)NN=C(SCC(=O)NCc4cccs4)N3N2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is ICKJJMUHEQZJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-28-16-6-5-12(8-17(16)29-2)14-9-15-19(27)22-23-20(25(15)24-14)31-11-18(26)21-10-13-4-3-7-30-13/h3-8,14-15,24H,9-11H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 461.57 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 75118703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).