2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

C23H22N2O5S — CID 51656563

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H22N2O5S/c26-21(14-25-22(27)17-5-1-2-6-18(17)23(25)28)24(13-16-4-3-11-31-16)15-7-8-19-20(12-15)30-10-9-29-19/h1-4,7-8,11-12,17-18H,5-6,9-10,13-14H2/t17-,18-/m1/s1
InChIKeySZJXVMLBNIUIQG-QZTJIDSGSA-N
MW438.51 g/mol
LogP3.00
Rot. Bonds5

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 51656563) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID51656563
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H22N2O5S/c26-21(14-25-22(27)17-5-1-2-6-18(17)23(25)28)24(13-16-4-3-11-31-16)15-7-8-19-20(12-15)30-10-9-29-19/h1-4,7-8,11-12,17-18H,5-6,9-10,13-14H2/t17-,18-/m1/s1
InChIKeySZJXVMLBNIUIQG-QZTJIDSGSA-N
XLogP3.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(9-oxoacridin-10-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 30019003
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 17430300
2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 27995034
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 18138005
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-oxo-2-propan-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 56539725
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-ium-4-yl-N-(thiophen-2-ylmethyl)acetamide
CID 8009424
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 166351857
(3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 29492949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 30781467
2-(3-chloroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 25498931
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 95785975

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 51656563) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is SZJXVMLBNIUIQG-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H22N2O5S/c26-21(14-25-22(27)17-5-1-2-6-18(17)23(25)28)24(13-16-4-3-11-31-16)15-7-8-19-20(12-15)30-10-9-29-19/h1-4,7-8,11-12,17-18H,5-6,9-10,13-14H2/t17-,18-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 438.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 51656563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).