N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide

C22H20N2O3S — CID 86990645

IUPACN-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide
SMILESCN(Cc1csc2ccccc12)C(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H20N2O3S/c1-23(13-17-14-28-19-5-3-2-4-18(17)19)22(27)16-8-6-15(7-9-16)12-24-20(25)10-11-21(24)26/h2-9,14H,10-13H2,1H3
InChIKeyNVGWEVHRHQKZMG-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.82
Rot. Bonds5

About N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide

N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide (PubChem CID 86990645) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide
PubChem CID86990645
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide
SMILESCN(Cc1csc2ccccc12)C(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H20N2O3S/c1-23(13-17-14-28-19-5-3-2-4-18(17)19)22(27)16-8-6-15(7-9-16)12-24-20(25)10-11-21(24)26/h2-9,14H,10-13H2,1H3
InChIKeyNVGWEVHRHQKZMG-UHFFFAOYSA-N
XLogP3.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 75414970
N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 86990633
1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylbenzamide
CID 26444427
N-benzyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 30100120
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 32762574
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 39277380
methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate
CID 55703451
(3R)-N-(1-benzothiophen-3-ylmethyl)-N,1-dimethyl-2-oxopiperidine-3-carboxamide
CID 125144168
N-(1-benzothiophen-3-ylmethyl)-2-ethoxy-N-methylpyridine-4-carboxamide
CID 86968083

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide (CID 86990645) is N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide is CN(Cc1csc2ccccc12)C(=O)c1ccc(CN2C(=O)CCC2=O)cc1.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide?
The InChIKey is NVGWEVHRHQKZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-23(13-17-14-28-19-5-3-2-4-18(17)19)22(27)16-8-6-15(7-9-16)12-24-20(25)10-11-21(24)26/h2-9,14H,10-13H2,1H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide?
N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide has a molecular weight of 392.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 86990645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).