N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide

C21H18Cl2N2O4S — CID 2301851

IUPACN-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
SMILESO=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1cccs1
InChIInChI=1S/C21H18Cl2N2O4S/c22-12-7-8-15(16(23)10-12)19(27)24(11-17(26)18-6-3-9-30-18)25-20(28)13-4-1-2-5-14(13)21(25)29/h3,6-10,13-14H,1-2,4-5,11H2/t13-,14-/m1/s1
InChIKeyHEYKRGUQMNOOPC-ZIAGYGMSSA-N
MW465.36 g/mol
LogP4.47
Rot. Bonds5

About N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide

N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide (PubChem CID 2301851) has the molecular formula C21H18Cl2N2O4S and a molecular weight of 465.36 g/mol. Its IUPAC name is N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound NameN-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
PubChem CID2301851
Molecular FormulaC21H18Cl2N2O4S
Molecular Weight465.36 g/mol
Exact Mass464.04
IUPAC NameN-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide
SMILESO=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1cccs1
InChIInChI=1S/C21H18Cl2N2O4S/c22-12-7-8-15(16(23)10-12)19(27)24(11-17(26)18-6-3-9-30-18)25-20(28)13-4-1-2-5-14(13)21(25)29/h3,6-10,13-14H,1-2,4-5,11H2/t13-,14-/m1/s1
InChIKeyHEYKRGUQMNOOPC-ZIAGYGMSSA-N
XLogP4.47
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide with MolForge

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Related Compounds

N-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-[2-(4-fluorophenyl)-2-oxoethyl]benzamide
CID 124558214
N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[2-(2,4-dichlorophenyl)-2-oxoethyl]benzamide
CID 28985059
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2984474
1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 126060994
N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 7366957
2-(2,4-dichlorophenoxy)-1-thiophen-2-ylethanone
CID 60625907
2,4-dichloro-N-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 6554587
N-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 124579351
(4-oxo-4-thiophen-2-ylbutyl) 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843773
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
CID 5198646
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2,4-dichlorobenzoate
CID 2925591
N-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-chlorophenyl]thiophene-2-carboxamide
CID 2226735

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide?
The IUPAC name of N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide (CID 2301851) is N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide?
The canonical SMILES for N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide is O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1cccs1.
What is the InChIKey of N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide?
The InChIKey is HEYKRGUQMNOOPC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4S/c22-12-7-8-15(16(23)10-12)19(27)24(11-17(26)18-6-3-9-30-18)25-20(28)13-4-1-2-5-14(13)21(25)29/h3,6-10,13-14H,1-2,4-5,11H2/t13-,14-/m1/s1.
What are the key properties of N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide?
N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide has a molecular weight of 465.36 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2,4-dichloro-N-(2-oxo-2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 2301851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).