2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione

C21H20N2O5S — CID 121191951

IUPAC2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C21H20N2O5S/c24-19(14-23-20(25)16-8-4-5-9-17(16)21(23)26)22-11-10-18(29(27,28)13-12-22)15-6-2-1-3-7-15/h1-9,18H,10-14H2
InChIKeyZYPYKWQBRNGPCD-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.67
Rot. Bonds3

About 2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 121191951) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID121191951
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C21H20N2O5S/c24-19(14-23-20(25)16-8-4-5-9-17(16)21(23)26)22-11-10-18(29(27,28)13-12-22)15-6-2-1-3-7-15/h1-9,18H,10-14H2
InChIKeyZYPYKWQBRNGPCD-UHFFFAOYSA-N
XLogP1.67
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121192913
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
CID 121191984
2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 121191833
3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 121191958
2-[2-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 784159
2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178372
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone
CID 121192005
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone
CID 121021514
2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 2738645
3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one
CID 121191965
2-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119562529
2-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110749728

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione (CID 121191951) is 2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is ZYPYKWQBRNGPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c24-19(14-23-20(25)16-8-4-5-9-17(16)21(23)26)22-11-10-18(29(27,28)13-12-22)15-6-2-1-3-7-15/h1-9,18H,10-14H2.
What are the key properties of 2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 412.47 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 121191951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).