2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide

C20H24N4O4S — CID 8772272

IUPAC2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide
SMILESCNC(=O)CNCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H24N4O4S/c1-21-19(25)11-22-12-20(26)24-15(10-14(23-24)18-5-4-8-29-18)13-6-7-16(27-2)17(9-13)28-3/h4-9,15,22H,10-12H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyJNDLHLXERKTSMF-HNNXBMFYSA-N
MW416.50 g/mol
LogP1.78
Rot. Bonds8

About 2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide

2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide (PubChem CID 8772272) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide
PubChem CID8772272
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide
SMILESCNC(=O)CNCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H24N4O4S/c1-21-19(25)11-22-12-20(26)24-15(10-14(23-24)18-5-4-8-29-18)13-6-7-16(27-2)17(9-13)28-3/h4-9,15,22H,10-12H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyJNDLHLXERKTSMF-HNNXBMFYSA-N
XLogP1.78
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-acetylanilino)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 25385444
[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 7873201
1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 31339043
[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1293286
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8543490
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
CID 93131138
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4038166
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 25351290
[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326010
1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[1-(2-methoxyphenyl)ethyl-methylamino]ethanone
CID 46405592
2-(benzotriazol-1-yloxy)-1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 31323203
2-(3-acetylphenoxy)-1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41061192

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide?
The IUPAC name of 2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide (CID 8772272) is 2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide is CNC(=O)CNCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide?
The InChIKey is JNDLHLXERKTSMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-21-19(25)11-22-12-20(26)24-15(10-14(23-24)18-5-4-8-29-18)13-6-7-16(27-2)17(9-13)28-3/h4-9,15,22H,10-12H2,1-3H3,(H,21,25)/t15-/m0/s1.
What are the key properties of 2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide?
2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide has a molecular weight of 416.50 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]-N-methylacetamide is sourced from PubChem (CID 8772272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).