N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide

C16H19BrN2O3S — CID 55360497

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
SMILESCN(Cc1ccc(Br)s1)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C16H19BrN2O3S/c1-18(8-10-6-7-13(17)23-10)14(20)9-19-15(21)11-4-2-3-5-12(11)16(19)22/h6-7,11-12H,2-5,8-9H2,1H3
InChIKeyLGJYQETZAGJGLV-UHFFFAOYSA-N
MW399.31 g/mol
LogP2.64
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide

N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide (PubChem CID 55360497) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
PubChem CID55360497
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
SMILESCN(Cc1ccc(Br)s1)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C16H19BrN2O3S/c1-18(8-10-6-7-13(17)23-10)14(20)9-19-15(21)11-4-2-3-5-12(11)16(19)22/h6-7,11-12H,2-5,8-9H2,1H3
InChIKeyLGJYQETZAGJGLV-UHFFFAOYSA-N
XLogP2.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103979625
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 134054810
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 7335027
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 51140706
N,N-dibenzyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 78764902
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1H-benzimidazol-2-ylmethyl)-N-methylacetamide
CID 92854492
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 92801693
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 8023993
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 47012630
3-amino-N-[(5-bromothiophen-2-yl)methyl]-N-methylbutanamide;hydrochloride
CID 119688978
4-amino-N-[(5-bromothiophen-2-yl)methyl]-N-methylpentanamide
CID 115156744

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide (CID 55360497) is N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide is CN(Cc1ccc(Br)s1)C(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
The InChIKey is LGJYQETZAGJGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-18(8-10-6-7-13(17)23-10)14(20)9-19-15(21)11-4-2-3-5-12(11)16(19)22/h6-7,11-12H,2-5,8-9H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide has a molecular weight of 399.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide is sourced from PubChem (CID 55360497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).