3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide

C20H21N3O4S — CID 46568476

IUPAC3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)NC(CC(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1)c1cccs1
InChIInChI=1S/C20H21N3O4S/c1-13(24)21-16(17-3-2-10-28-17)11-18(25)22-15-6-4-14(5-7-15)12-23-19(26)8-9-20(23)27/h2-7,10,16H,8-9,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyCYLKJPLCEYPXTO-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.60
Rot. Bonds7

About 3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide

3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide (PubChem CID 46568476) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide
PubChem CID46568476
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)NC(CC(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1)c1cccs1
InChIInChI=1S/C20H21N3O4S/c1-13(24)21-16(17-3-2-10-28-17)11-18(25)22-15-6-4-14(5-7-15)12-23-19(26)8-9-20(23)27/h2-7,10,16H,8-9,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyCYLKJPLCEYPXTO-UHFFFAOYSA-N
XLogP2.60
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-(4-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 46697558
3-acetamido-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-thiophen-2-ylpropanamide
CID 55573033
(3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide
CID 26062626
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 60511072
3-acetamido-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-3-thiophen-2-ylpropanamide
CID 42932035
3-acetamido-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-thiophen-2-ylpropanamide
CID 46593487
3-acetamido-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-thiophen-2-ylpropanamide
CID 47042062
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
3-acetamido-N-(2-bromophenyl)-3-thiophen-2-ylpropanamide
CID 51309268
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46601070
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-methylpropanamide
CID 35341089
3-(carbamoylamino)-N-(4-propan-2-ylphenyl)-3-thiophen-2-ylpropanamide
CID 51311861

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of 3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide (CID 46568476) is 3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for 3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide is CC(=O)NC(CC(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1)c1cccs1.
What is the InChIKey of 3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide?
The InChIKey is CYLKJPLCEYPXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13(24)21-16(17-3-2-10-28-17)11-18(25)22-15-6-4-14(5-7-15)12-23-19(26)8-9-20(23)27/h2-7,10,16H,8-9,11-12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide?
3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide has a molecular weight of 399.47 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 46568476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).