(3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H20N2O3S — CID 99989460

IUPAC(3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1ccc(-c2ccsc2)cc1)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1
InChIInChI=1S/C22H20N2O3S/c25-20(15-7-5-14(6-8-15)16-9-10-28-13-16)23-11-17(12-23)24-21(26)18-3-1-2-4-19(18)22(24)27/h1-2,5-10,13,17-19H,3-4,11-12H2/t18-,19+
InChIKeyAUSHWXVJVCPSNL-KDURUIRLSA-N
MW392.48 g/mol
LogP3.19
Rot. Bonds3

About (3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99989460) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is (3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99989460
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name(3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(c1ccc(-c2ccsc2)cc1)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1
InChIInChI=1S/C22H20N2O3S/c25-20(15-7-5-14(6-8-15)16-9-10-28-13-16)23-11-17(12-23)24-21(26)18-3-1-2-4-19(18)22(24)27/h1-2,5-10,13,17-19H,3-4,11-12H2/t18-,19+
InChIKeyAUSHWXVJVCPSNL-KDURUIRLSA-N
XLogP3.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-thiophen-3-ylbenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 121160270
(4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877323
[3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 91814665
(3aR,7aS)-2-[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989212
(3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989302
(3aR,7aS)-2-[1-(5-methyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989834
[4-(benzenesulfonyl)piperidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 71808743
(3aR,7aS)-2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989685
(4-pyridin-4-yloxypiperidin-1-yl)-(4-thiophen-3-ylphenyl)methanone
CID 166377495
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 166377497
2-[1-(6-bromo-2-methylindazole-3-carbonyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265375
[3-(methylamino)azetidin-1-yl]-(3-thiophen-3-ylphenyl)methanone
CID 172895392

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99989460) is (3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(c1ccc(-c2ccsc2)cc1)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1.
What is the InChIKey of (3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is AUSHWXVJVCPSNL-KDURUIRLSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-20(15-7-5-14(6-8-15)16-9-10-28-13-16)23-11-17(12-23)24-21(26)18-3-1-2-4-19(18)22(24)27/h1-2,5-10,13,17-19H,3-4,11-12H2/t18-,19+.
What are the key properties of (3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 392.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[1-(4-thiophen-3-ylbenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99989460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).