2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C19H22N2O3S — CID 47007006

IUPAC2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CC(=O)N1CCCSc2ccccc21
InChIInChI=1S/C19H22N2O3S/c22-17(20-10-5-11-25-16-9-4-3-8-15(16)20)12-21-18(23)13-6-1-2-7-14(13)19(21)24/h3-4,8-9,13-14H,1-2,5-7,10-12H2
InChIKeyZFRZTYFCKFKGQG-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.69
Rot. Bonds2

About 2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 47007006) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID47007006
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CC(=O)N1CCCSc2ccccc21
InChIInChI=1S/C19H22N2O3S/c22-17(20-10-5-11-25-16-9-4-3-8-15(16)20)12-21-18(23)13-6-1-2-7-14(13)19(21)24/h3-4,8-9,13-14H,1-2,5-7,10-12H2
InChIKeyZFRZTYFCKFKGQG-UHFFFAOYSA-N
XLogP2.69
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,7aS)-2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98412866
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone
CID 39724234
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 98773902
3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30972023
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone
CID 30933390
3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 43024882
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62732356
2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride
CID 119916227
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17424794
(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4257948
2-(3-oxo-3-phenothiazin-10-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2891453

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 47007006) is 2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CC(=O)N1CCCSc2ccccc21.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ZFRZTYFCKFKGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-17(20-10-5-11-25-16-9-4-3-8-15(16)20)12-21-18(23)13-6-1-2-7-14(13)19(21)24/h3-4,8-9,13-14H,1-2,5-7,10-12H2.
What are the key properties of 2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 358.46 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 47007006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).