2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide

C17H20N4O3S — CID 95901219

IUPAC2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide
SMILESCn1cc(C[C@H]2CC(=O)N(CC(=O)NCCc3ccsc3)C2=O)cn1
InChIInChI=1S/C17H20N4O3S/c1-20-9-13(8-19-20)6-14-7-16(23)21(17(14)24)10-15(22)18-4-2-12-3-5-25-11-12/h3,5,8-9,11,14H,2,4,6-7,10H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyVGKSXWBQWZJKIN-AWEZNQCLSA-N
MW360.44 g/mol
LogP0.76
Rot. Bonds7

About 2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide

2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide (PubChem CID 95901219) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide
PubChem CID95901219
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide
SMILESCn1cc(C[C@H]2CC(=O)N(CC(=O)NCCc3ccsc3)C2=O)cn1
InChIInChI=1S/C17H20N4O3S/c1-20-9-13(8-19-20)6-14-7-16(23)21(17(14)24)10-15(22)18-4-2-12-3-5-25-11-12/h3,5,8-9,11,14H,2,4,6-7,10H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyVGKSXWBQWZJKIN-AWEZNQCLSA-N
XLogP0.76
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(thiophen-3-ylmethyl)acetamide
CID 98206144
N-(3-methylphenyl)-2-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]acetamide
CID 124607571
1-(2-hydroxy-2-methylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71868824
1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(2-thiophen-3-ylethyl)urea
CID 122159814
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941013
(3R)-1-[3-(2-methylphenyl)propyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 98342708
1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71984735
(3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 98202152
N-(2-thiophen-3-ylethyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]acetamide
CID 56780721
(3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 95904200
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide
CID 109433733
2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile
CID 98346259

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide?
The IUPAC name of 2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide (CID 95901219) is 2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide.
What is the SMILES notation for 2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide?
The canonical SMILES for 2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide is Cn1cc(C[C@H]2CC(=O)N(CC(=O)NCCc3ccsc3)C2=O)cn1.
What is the InChIKey of 2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide?
The InChIKey is VGKSXWBQWZJKIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-20-9-13(8-19-20)6-14-7-16(23)21(17(14)24)10-15(22)18-4-2-12-3-5-25-11-12/h3,5,8-9,11,14H,2,4,6-7,10H2,1H3,(H,18,22)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide?
2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide has a molecular weight of 360.44 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(2-thiophen-3-ylethyl)acetamide is sourced from PubChem (CID 95901219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).